4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile

C21H21F2N3O — CID 166263378

IUPAC4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CC(C#N)C(=O)N2CCC3(CC2)C(F)(F)C32CCC2)cc1
InChIInChI=1S/C21H21F2N3O/c22-21(23)19(6-1-7-19)20(21)8-10-26(11-9-20)18(27)17(14-25)12-15-2-4-16(13-24)5-3-15/h2-5,17H,1,6-12H2
InChIKeyLPALKFDDAMUTSG-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.67
Rot. Bonds3

About 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile

4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile (PubChem CID 166263378) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile
PubChem CID166263378
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CC(C#N)C(=O)N2CCC3(CC2)C(F)(F)C32CCC2)cc1
InChIInChI=1S/C21H21F2N3O/c22-21(23)19(6-1-7-19)20(21)8-10-26(11-9-20)18(27)17(14-25)12-15-2-4-16(13-24)5-3-15/h2-5,17H,1,6-12H2
InChIKeyLPALKFDDAMUTSG-UHFFFAOYSA-N
XLogP3.67
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile with MolForge

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Related Compounds

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CID 66686098
4-[(2S)-2-(4-cyclobutylpiperazine-1-carbonyl)cyclopropyl]benzonitrile
CID 57618981
(4-Cyclobutylpiperazin-1-yl)-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 66686400
4-(9-Oxo-9-piperidin-1-ylnonyl)benzonitrile
CID 171356870
1-Piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one
CID 171357219
4-Phenyl-1-(4,4,4-trifluorobutanoyl)piperidine-4-carbonitrile
CID 172433184
1-[2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetyl]-4-phenylpiperidine-4-carbonitrile
CID 172437197
1-(2-Methylcyclopropanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 172438180
Cyclobutyl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 46704722
4-[1-(4,4,4-Trifluorobutanoyl)azetidin-3-yl]benzonitrile
CID 137499387
2,2-Difluoro-3-(4-phenylcyclohexyl)-1-piperidin-1-ylpropan-1-one
CID 134849891
cis-(1S,2R)-2-(4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carbonitrile
CID 134964015

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile (CID 166263378) is 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile is N#Cc1ccc(CC(C#N)C(=O)N2CCC3(CC2)C(F)(F)C32CCC2)cc1.
What is the InChIKey of 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile?
The InChIKey is LPALKFDDAMUTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c22-21(23)19(6-1-7-19)20(21)8-10-26(11-9-20)18(27)17(14-25)12-15-2-4-16(13-24)5-3-15/h2-5,17H,1,6-12H2.
What are the key properties of 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile?
4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile has a molecular weight of 369.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-3-(11,11-difluoro-8-azadispiro[3.0.55.14]undecan-8-yl)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 166263378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).