2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one

C23H30F2N2O2 — CID 139518573

IUPAC2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one
SMILESCC(O)(CC(=O)CCCCc1nc2cc(F)c(F)cc2n1C1(C)CCC1)C1CC1
InChIInChI=1S/C23H30F2N2O2/c1-22(10-5-11-22)27-20-13-18(25)17(24)12-19(20)26-21(27)7-4-3-6-16(28)14-23(2,29)15-8-9-15/h12-13,15,29H,3-11,14H2,1-2H3
InChIKeyGVJZZGCFEFCUHZ-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.05
Rot. Bonds9

About 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one

2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one (PubChem CID 139518573) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one.

Molecular Properties

Compound Name2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one
PubChem CID139518573
Molecular FormulaC23H30F2N2O2
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC Name2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one
SMILESCC(O)(CC(=O)CCCCc1nc2cc(F)c(F)cc2n1C1(C)CCC1)C1CC1
InChIInChI=1S/C23H30F2N2O2/c1-22(10-5-11-22)27-20-13-18(25)17(24)12-19(20)26-21(27)7-4-3-6-16(28)14-23(2,29)15-8-9-15/h12-13,15,29H,3-11,14H2,1-2H3
InChIKeyGVJZZGCFEFCUHZ-UHFFFAOYSA-N
XLogP5.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.05
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

2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
CID 139518213
8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one
CID 139518170
(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
CID 139518317
(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 153346064
7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
CID 153345979
8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
CID 139518222
2-cyclopropyl-8-[6-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methyloctan-4-one
CID 139518442
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole
CID 66086743
2-(2-chloroethyl)-5-fluoro-1-(1-methylcyclobutyl)benzimidazole
CID 113485698
2-(chloromethyl)-5-fluoro-6-methyl-1-(1-methylcyclopentyl)benzimidazole
CID 103593802
7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile
CID 139518467
(3R)-3-cyclopropyl-3-hydroxy-N-[3-(1-methylcyclobutyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]butanamide
CID 130361425

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one?
The IUPAC name of 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one (CID 139518573) is 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one.
What is the SMILES notation for 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one?
The canonical SMILES for 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one is CC(O)(CC(=O)CCCCc1nc2cc(F)c(F)cc2n1C1(C)CCC1)C1CC1.
What is the InChIKey of 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one?
The InChIKey is GVJZZGCFEFCUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-22(10-5-11-22)27-20-13-18(25)17(24)12-19(20)26-21(27)7-4-3-6-16(28)14-23(2,29)15-8-9-15/h12-13,15,29H,3-11,14H2,1-2H3.
What are the key properties of 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one?
2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one has a molecular weight of 404.50 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one is sourced from PubChem (CID 139518573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).