6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one

C25H26BrClFN3O2 — CID 134459578

IUPAC6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one
SMILESCC1(O)CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(Cl)c3)nc3cc(Br)ccc32)CC1
InChIInChI=1S/C25H26BrClFN3O2/c1-25(33)11-9-16(10-12-25)31-21-8-5-15(26)13-20(21)29-24(31)22-3-2-4-23(32)30(22)17-6-7-19(28)18(27)14-17/h5-8,13-14,16,22,33H,2-4,9-12H2,1H3
InChIKeyRVLVBOGYMAQUNR-UHFFFAOYSA-N
MW534.86 g/mol
LogP6.72
Rot. Bonds3

About 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one

6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one (PubChem CID 134459578) has the molecular formula C25H26BrClFN3O2 and a molecular weight of 534.86 g/mol. Its IUPAC name is 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one
PubChem CID134459578
Molecular FormulaC25H26BrClFN3O2
Molecular Weight534.86 g/mol
Exact Mass533.09
IUPAC Name6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one
SMILESCC1(O)CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(Cl)c3)nc3cc(Br)ccc32)CC1
InChIInChI=1S/C25H26BrClFN3O2/c1-25(33)11-9-16(10-12-25)31-21-8-5-15(26)13-20(21)29-24(31)22-3-2-4-23(32)30(22)17-6-7-19(28)18(27)14-17/h5-8,13-14,16,22,33H,2-4,9-12H2,1H3
InChIKeyRVLVBOGYMAQUNR-UHFFFAOYSA-N
XLogP6.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.86
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134459562
1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 154948610
6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 134459512
6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134459587
1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 154948593
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one
CID 171414195
(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one
CID 134457535
5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one
CID 175100176
(6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 171414140
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457181
tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate
CID 177374588

Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one?
The IUPAC name of 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one (CID 134459578) is 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one.
What is the SMILES notation for 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one?
The canonical SMILES for 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one is CC1(O)CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(Cl)c3)nc3cc(Br)ccc32)CC1.
What is the InChIKey of 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one?
The InChIKey is RVLVBOGYMAQUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClFN3O2/c1-25(33)11-9-16(10-12-25)31-21-8-5-15(26)13-20(21)29-24(31)22-3-2-4-23(32)30(22)17-6-7-19(28)18(27)14-17/h5-8,13-14,16,22,33H,2-4,9-12H2,1H3.
What are the key properties of 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one?
6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one has a molecular weight of 534.86 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one is sourced from PubChem (CID 134459578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).