8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one

C27H31F3N2O3 — CID 139518576

IUPAC8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one
SMILESCOc1cc2nc(CCCCC(=O)CC(C)(O)c3ccccc3)n(C3CCC3)c2cc1C(F)(F)F
InChIInChI=1S/C27H31F3N2O3/c1-26(34,18-9-4-3-5-10-18)17-20(33)13-6-7-14-25-31-22-16-24(35-2)21(27(28,29)30)15-23(22)32(25)19-11-8-12-19/h3-5,9-10,15-16,19,34H,6-8,11-14,17H2,1-2H3
InChIKeyGGNJBYPXMOBVMB-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.37
Rot. Bonds10

About 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one

8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one (PubChem CID 139518576) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one.

Molecular Properties

Compound Name8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one
PubChem CID139518576
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one
SMILESCOc1cc2nc(CCCCC(=O)CC(C)(O)c3ccccc3)n(C3CCC3)c2cc1C(F)(F)F
InChIInChI=1S/C27H31F3N2O3/c1-26(34,18-9-4-3-5-10-18)17-20(33)13-6-7-14-25-31-22-16-24(35-2)21(27(28,29)30)15-23(22)32(25)19-11-8-12-19/h3-5,9-10,15-16,19,34H,6-8,11-14,17H2,1-2H3
InChIKeyGGNJBYPXMOBVMB-UHFFFAOYSA-N
XLogP6.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 153346064
8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 139518194
3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile
CID 139518177
(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
CID 139518317
8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518479
1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one
CID 139518094
(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 129075729
N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 139487215
8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
CID 139518222
5-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-1-(trifluoromethylsulfanyl)pentan-2-one
CID 139518355
(3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
CID 130359812
8-[3-cyclobutyl-6-cyclopropyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518484

Frequently Asked Questions

What is the IUPAC name of 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one?
The IUPAC name of 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one (CID 139518576) is 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one.
What is the SMILES notation for 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one?
The canonical SMILES for 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one is COc1cc2nc(CCCCC(=O)CC(C)(O)c3ccccc3)n(C3CCC3)c2cc1C(F)(F)F.
What is the InChIKey of 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one?
The InChIKey is GGNJBYPXMOBVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-26(34,18-9-4-3-5-10-18)17-20(33)13-6-7-14-25-31-22-16-24(35-2)21(27(28,29)30)15-23(22)32(25)19-11-8-12-19/h3-5,9-10,15-16,19,34H,6-8,11-14,17H2,1-2H3.
What are the key properties of 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one?
8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one has a molecular weight of 488.55 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one is sourced from PubChem (CID 139518576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).