https://scidata.unf.edu/facet/00001377
generated at: 2022-12-11 10:55:31.969365
version: 2

SciData JSON-LD chemical twin file for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]piperidin-2-one
type: scidataFramework
uid: chalklab_chemtwin_ANNTYLPRTLHHJC-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/ANNTYLPRTLHHJC-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_24061
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]piperidin-2-one
iupacname: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]piperidin-2-one
formula: C33H38F6N2O2
molweight: 608.7
monoisotopicmass: 608.284
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C33H38F6N2O2/c34-32(35,36)25-19-23(20-26(21-25)33(37,38)39)28-7-4-15-41(29(28)42)31(24-5-2-1-3-6-24)10-8-27(9-11-31)40-16-12-30(13-17-40)14-18-43-22-30/h1-3,5-6,19-21,27-28H,4,7-18,22H2/t27-,28?,31-
inchikey: ANNTYLPRTLHHJC-UHFFFAOYSA-N
pubchem: 44408123

descriptor
type: CHEMINF_000123
heavy atom: 43
atom chiral: 1
bond chiral: 0
isotope atom: 0
h bond acceptor: 9
h bond donor: 0
rotatable bond: 4
covalent unit: 1
tautomers: -1
aromatic rings: 2
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0000195
chemont: CHEMONTID:0000303
chemont: CHEMONTID:0000130
chemont: CHEMONTID:0000164
chemont: CHEMONTID:0000347
chemont: CHEMONTID:0001027
chemont: CHEMONTID:0001167
chemont: CHEMONTID:0001517
chemont: CHEMONTID:0001581
chemont: CHEMONTID:0001664
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0001967
chemont: CHEMONTID:0002239
chemont: CHEMONTID:0002674
chemont: CHEMONTID:0003899
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004140
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004551

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type: NCIT C1940
name: Fluorine
element: obo:CHEBI_24061

2
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

3
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

4
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

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type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

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Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/