(3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide

C22H21ClN4O2 — CID 129075889

IUPAC(3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
SMILESC[C@@](O)(CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1)c1ccccc1
InChIInChI=1S/C22H21ClN4O2/c1-22(29,14-6-3-2-4-7-14)12-19(28)26-21-25-18-11-10-17(23)16(13-24)20(18)27(21)15-8-5-9-15/h2-4,6-7,10-11,15,29H,5,8-9,12H2,1H3,(H,25,26,28)/t22-/m1/s1
InChIKeyBKCJNXQNOKCBHI-JOCHJYFZSA-N
MW408.89 g/mol
LogP4.52
Rot. Bonds5

About (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide

(3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide (PubChem CID 129075889) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
PubChem CID129075889
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name(3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
SMILESC[C@@](O)(CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1)c1ccccc1
InChIInChI=1S/C22H21ClN4O2/c1-22(29,14-6-3-2-4-7-14)12-19(28)26-21-25-18-11-10-17(23)16(13-24)20(18)27(21)15-8-5-9-15/h2-4,6-7,10-11,15,29H,5,8-9,12H2,1H3,(H,25,26,28)/t22-/m1/s1
InChIKeyBKCJNXQNOKCBHI-JOCHJYFZSA-N
XLogP4.52
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075984
(3R)-N-(6-cyano-1-cyclobutyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075879
N-(5-chloro-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
CID 130359620
N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 139487215
(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 129075729
(3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
CID 130359812
(3S)-N-(3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
CID 130359634
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118938285
N-(6-chloro-3-cyclobutyl-5-methylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;(3R)-N-(5,6-dichloro-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide;N-[3-(4-fluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 157258571
N-(1-cyclobutyl-7-fluoro-6-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129075871
benzene;5-chloro-3-cyclobutyl-2-methylbenzimidazole-4-carbonitrile;pentan-2-one;yttrium
CID 153345336
3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile
CID 139518177

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide (CID 129075889) is (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide is C[C@@](O)(CC(=O)Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1)c1ccccc1.
What is the InChIKey of (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide?
The InChIKey is BKCJNXQNOKCBHI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-22(29,14-6-3-2-4-7-14)12-19(28)26-21-25-18-11-10-17(23)16(13-24)20(18)27(21)15-8-5-9-15/h2-4,6-7,10-11,15,29H,5,8-9,12H2,1H3,(H,25,26,28)/t22-/m1/s1.
What are the key properties of (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide?
(3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide has a molecular weight of 408.89 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 129075889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).