2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one

C24H33F3N2O2 — CID 139518442

IUPAC2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one
SMILESCC(C)(O)c1ccc2nc(CCCCC(=O)CC(C)(C)C3CC3)n(CC(F)(F)F)c2c1
InChIInChI=1S/C24H33F3N2O2/c1-22(2,16-9-10-16)14-18(30)7-5-6-8-21-28-19-12-11-17(23(3,4)31)13-20(19)29(21)15-24(25,26)27/h11-13,16,31H,5-10,14-15H2,1-4H3
InChIKeyYCESQFXEAWNCEX-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.93
Rot. Bonds10

About 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one

2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one (PubChem CID 139518442) has the molecular formula C24H33F3N2O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one.

Molecular Properties

Compound Name2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one
PubChem CID139518442
Molecular FormulaC24H33F3N2O2
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one
SMILESCC(C)(O)c1ccc2nc(CCCCC(=O)CC(C)(C)C3CC3)n(CC(F)(F)F)c2c1
InChIInChI=1S/C24H33F3N2O2/c1-22(2,16-9-10-16)14-18(30)7-5-6-8-21-28-19-12-11-17(23(3,4)31)13-20(19)29(21)15-24(25,26)27/h11-13,16,31H,5-10,14-15H2,1-4H3
InChIKeyYCESQFXEAWNCEX-UHFFFAOYSA-N
XLogP5.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
CID 139518317
8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one
CID 139518576
2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one
CID 139518573
2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
CID 139518213
(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 153346064
8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518479
N-[1-(cyclobutadienyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide
CID 118938261
8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
CID 139518222
3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile
CID 139518476
8-[3-cyclobutyl-6-cyclopropyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518484
1-[3-cyclobutyl-5-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-2-yl]-6,6-dimethylheptan-4-one
CID 168979649
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one?
The IUPAC name of 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one (CID 139518442) is 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one.
What is the SMILES notation for 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one?
The canonical SMILES for 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one is CC(C)(O)c1ccc2nc(CCCCC(=O)CC(C)(C)C3CC3)n(CC(F)(F)F)c2c1.
What is the InChIKey of 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one?
The InChIKey is YCESQFXEAWNCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O2/c1-22(2,16-9-10-16)14-18(30)7-5-6-8-21-28-19-12-11-17(23(3,4)31)13-20(19)29(21)15-24(25,26)27/h11-13,16,31H,5-10,14-15H2,1-4H3.
What are the key properties of 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one?
2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one has a molecular weight of 438.53 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one is sourced from PubChem (CID 139518442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).