2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile

C21H21F2N3O — CID 170171905

IUPAC2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile
SMILESCC(C)c1cccc(-c2cccc(C#N)c2C(=O)N2CCC(F)(F)CC2)n1
InChIInChI=1S/C21H21F2N3O/c1-14(2)17-7-4-8-18(25-17)16-6-3-5-15(13-24)19(16)20(27)26-11-9-21(22,23)10-12-26/h3-8,14H,9-12H2,1-2H3
InChIKeyVHJYUNWWJUSRPT-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.61
Rot. Bonds3

About 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile

2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile (PubChem CID 170171905) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile
PubChem CID170171905
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile
SMILESCC(C)c1cccc(-c2cccc(C#N)c2C(=O)N2CCC(F)(F)CC2)n1
InChIInChI=1S/C21H21F2N3O/c1-14(2)17-7-4-8-18(25-17)16-6-3-5-15(13-24)19(16)20(27)26-11-9-21(22,23)10-12-26/h3-8,14H,9-12H2,1-2H3
InChIKeyVHJYUNWWJUSRPT-UHFFFAOYSA-N
XLogP4.61
TPSA56.99 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 ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
CID 170172579
(8-bromoquinolin-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 154667126
ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 178152440
(4,4-difluoropiperidin-1-yl)-(2,6-dimethyl-4-pyridinyl)methanone
CID 77094058
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile
CID 135305016
(4,4-difluoropiperidin-1-yl)-(1-methyl-3-propan-2-ylpyrazol-4-yl)methanone
CID 176856787
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid
CID 154667112
(4,4-difluoropiperidin-1-yl)-(2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)methanone
CID 129013522
azepan-1-yl-[4-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]phenyl]methanone
CID 125439003
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzamide
CID 154667267

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile?
The IUPAC name of 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile (CID 170171905) is 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile is CC(C)c1cccc(-c2cccc(C#N)c2C(=O)N2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile?
The InChIKey is VHJYUNWWJUSRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-14(2)17-7-4-8-18(25-17)16-6-3-5-15(13-24)19(16)20(27)26-11-9-21(22,23)10-12-26/h3-8,14H,9-12H2,1-2H3.
What are the key properties of 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile?
2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile has a molecular weight of 369.42 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidine-1-carbonyl)-3-(6-propan-2-yl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 170171905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).