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

C25H27F2N3O3 — CID 129064922

IUPAC(3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2cc(OC(F)F)c(C3CC3)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C25H27F2N3O3/c1-25(32,16-6-3-2-4-7-16)14-22(31)29-24-28-19-13-21(33-23(26)27)18(15-10-11-15)12-20(19)30(24)17-8-5-9-17/h2-4,6-7,12-13,15,17,23,32H,5,8-11,14H2,1H3,(H,28,29,31)/t25-/m0/s1
InChIKeyLUFTTYBBPXPHOU-VWLOTQADSA-N
MW455.51 g/mol
LogP5.48
Rot. Bonds8

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

(3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 129064922) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is (3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID129064922
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name(3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2cc(OC(F)F)c(C3CC3)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C25H27F2N3O3/c1-25(32,16-6-3-2-4-7-16)14-22(31)29-24-28-19-13-21(33-23(26)27)18(15-10-11-15)12-20(19)30(24)17-8-5-9-17/h2-4,6-7,12-13,15,17,23,32H,5,8-11,14H2,1H3,(H,28,29,31)/t25-/m0/s1
InChIKeyLUFTTYBBPXPHOU-VWLOTQADSA-N
XLogP5.48
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.48
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-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (CID 129064922) is (3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@](O)(CC(=O)Nc1nc2cc(OC(F)F)c(C3CC3)cc2n1C1CCC1)c1ccccc1.
What is the InChIKey of (3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is LUFTTYBBPXPHOU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-25(32,16-6-3-2-4-7-16)14-22(31)29-24-28-19-13-21(33-23(26)27)18(15-10-11-15)12-20(19)30(24)17-8-5-9-17/h2-4,6-7,12-13,15,17,23,32H,5,8-11,14H2,1H3,(H,28,29,31)/t25-/m0/s1.
What are the key properties of (3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 455.51 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 129064922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).