(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide

C23H21F3N4O2 — CID 129075729

IUPAC(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2c(C(F)(F)F)cc(C#N)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C23H21F3N4O2/c1-22(32,15-6-3-2-4-7-15)12-19(31)28-21-29-20-17(23(24,25)26)10-14(13-27)11-18(20)30(21)16-8-5-9-16/h2-4,6-7,10-11,16,32H,5,8-9,12H2,1H3,(H,28,29,31)/t22-/m0/s1
InChIKeyYWBJISPGMRGGMP-QFIPXVFZSA-N
MW442.44 g/mol
LogP4.89
Rot. Bonds5

About (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide

(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 129075729) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID129075729
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2c(C(F)(F)F)cc(C#N)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C23H21F3N4O2/c1-22(32,15-6-3-2-4-7-15)12-19(31)28-21-29-20-17(23(24,25)26)10-14(13-27)11-18(20)30(21)16-8-5-9-16/h2-4,6-7,10-11,16,32H,5,8-9,12H2,1H3,(H,28,29,31)/t22-/m0/s1
InChIKeyYWBJISPGMRGGMP-QFIPXVFZSA-N
XLogP4.89
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (CID 129075729) is (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@](O)(CC(=O)Nc1nc2c(C(F)(F)F)cc(C#N)cc2n1C1CCC1)c1ccccc1.
What is the InChIKey of (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is YWBJISPGMRGGMP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-22(32,15-6-3-2-4-7-15)12-19(31)28-21-29-20-17(23(24,25)26)10-14(13-27)11-18(20)30(21)16-8-5-9-16/h2-4,6-7,10-11,16,32H,5,8-9,12H2,1H3,(H,28,29,31)/t22-/m0/s1.
What are the key properties of (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 442.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 129075729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).