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

C25H27F2N3O3 — CID 134472768

IUPACN-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESCC(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)
InChIKeyLUFTTYBBPXPHOU-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.48
Rot. Bonds8

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

N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 134472768) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID134472768
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC NameN-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESCC(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)
InChIKeyLUFTTYBBPXPHOU-UHFFFAOYSA-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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Related Compounds

Bay1436032
CID 118310260
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
(�) 3-(6-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoic acid
CID 118310293
US10442772, Example 2-169-1
CID 118310540
US10919862, Example 2-5
CID 126481776
6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-{[4-(trifluoromethoxy)phenyl]-amino}-1H-benzimidazole-5-carboxylicacid
CID 91844689
(�) 3-(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoic acid
CID 118310258
(�) methyl 3-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoate
CID 118310275
3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310291
Methyl 3-(2-((4-(trifluoromethoxy)phenyl)amino)-1-((1S,5S)-3,3,5-trimethylcyclohexyl)-1H-benzo[d]imidazol-5-yl)propanoate
CID 118310303
3-[6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310310

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (CID 134472768) is N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is CC(O)(CC(=O)Nc1nc2cc(OC(F)F)c(C3CC3)cc2n1C1CCC1)c1ccccc1.
What is the InChIKey of N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is LUFTTYBBPXPHOU-UHFFFAOYSA-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).
What are the key properties of N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
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 N-[1-cyclobutyl-6-cyclopropyl-5-(difluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 134472768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).