(3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide

C23H24F3N3O3 — CID 129075693

IUPAC(3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESCOc1cc2nc(NC(=O)C[C@](C)(O)c3ccccc3)n(C3CCC3)c2cc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O3/c1-22(31,14-7-4-3-5-8-14)13-20(30)28-21-27-17-12-19(32-2)16(23(24,25)26)11-18(17)29(21)15-9-6-10-15/h3-5,7-8,11-12,15,31H,6,9-10,13H2,1-2H3,(H,27,28,30)/t22-/m0/s1
InChIKeyBBGGHNLZBCRABC-QFIPXVFZSA-N
MW447.46 g/mol
LogP5.03
Rot. Bonds6

About (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide

(3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 129075693) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID129075693
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name(3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESCOc1cc2nc(NC(=O)C[C@](C)(O)c3ccccc3)n(C3CCC3)c2cc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O3/c1-22(31,14-7-4-3-5-8-14)13-20(30)28-21-27-17-12-19(32-2)16(23(24,25)26)11-18(17)29(21)15-9-6-10-15/h3-5,7-8,11-12,15,31H,6,9-10,13H2,1-2H3,(H,27,28,30)/t22-/m0/s1
InChIKeyBBGGHNLZBCRABC-QFIPXVFZSA-N
XLogP5.03
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (CID 129075693) is (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is COc1cc2nc(NC(=O)C[C@](C)(O)c3ccccc3)n(C3CCC3)c2cc1C(F)(F)F.
What is the InChIKey of (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is BBGGHNLZBCRABC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-22(31,14-7-4-3-5-8-14)13-20(30)28-21-27-17-12-19(32-2)16(23(24,25)26)11-18(17)29(21)15-9-6-10-15/h3-5,7-8,11-12,15,31H,6,9-10,13H2,1-2H3,(H,27,28,30)/t22-/m0/s1.
What are the key properties of (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 447.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 129075693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).