6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one

C25H27BrFN3O3 — CID 134459587

IUPAC6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCCC2c2nc3cc(Br)ccc3n2C2CCC(O)CC2)cc1F
InChIInChI=1S/C25H27BrFN3O3/c1-33-23-12-8-17(14-19(23)27)29-22(3-2-4-24(29)32)25-28-20-13-15(26)5-11-21(20)30(25)16-6-9-18(31)10-7-16/h5,8,11-14,16,18,22,31H,2-4,6-7,9-10H2,1H3
InChIKeyBYVJUJKHNJPLLU-UHFFFAOYSA-N
MW516.41 g/mol
LogP5.68
Rot. Bonds4

About 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one

6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 134459587) has the molecular formula C25H27BrFN3O3 and a molecular weight of 516.41 g/mol. Its IUPAC name is 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
PubChem CID134459587
Molecular FormulaC25H27BrFN3O3
Molecular Weight516.41 g/mol
Exact Mass515.12
IUPAC Name6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCCC2c2nc3cc(Br)ccc3n2C2CCC(O)CC2)cc1F
InChIInChI=1S/C25H27BrFN3O3/c1-33-23-12-8-17(14-19(23)27)29-22(3-2-4-24(29)32)25-28-20-13-15(26)5-11-21(20)30(25)16-6-9-18(31)10-7-16/h5,8,11-14,16,18,22,31H,2-4,6-7,9-10H2,1H3
InChIKeyBYVJUJKHNJPLLU-UHFFFAOYSA-N
XLogP5.68
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 134459512
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457368
6-[5-bromo-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-chloro-4-fluorophenyl)piperidin-2-one
CID 134459578
6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 154948398
(6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane
CID 142331230
5-[2-[1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-1-methylpyridin-2-one
CID 175100176
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-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457668
(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
1-(3-chloro-4-methoxyphenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-hydroxycyclohexyl)imidazo[4,5-b]pyridin-2-yl]piperidin-2-one
CID 154948555
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 162058343

Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The IUPAC name of 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 134459587) is 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCCC2c2nc3cc(Br)ccc3n2C2CCC(O)CC2)cc1F.
What is the InChIKey of 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The InChIKey is BYVJUJKHNJPLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O3/c1-33-23-12-8-17(14-19(23)27)29-22(3-2-4-24(29)32)25-28-20-13-15(26)5-11-21(20)30(25)16-6-9-18(31)10-7-16/h5,8,11-14,16,18,22,31H,2-4,6-7,9-10H2,1H3.
What are the key properties of 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 516.41 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 134459587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).