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

C25H25BrF3N3O2 — CID 134459562

IUPAC6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCCC2c2nc3cc(Br)ccc3n2C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C25H25BrF3N3O2/c1-34-22-8-6-17(14-18(22)27)31-21(3-2-4-23(31)33)24-30-19-13-15(26)5-7-20(19)32(24)16-9-11-25(28,29)12-10-16/h5-8,13-14,16,21H,2-4,9-12H2,1H3
InChIKeyFYOLPZRFJLEOAT-UHFFFAOYSA-N
MW536.39 g/mol
LogP6.96
Rot. Bonds4

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

6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 134459562) has the molecular formula C25H25BrF3N3O2 and a molecular weight of 536.39 g/mol. Its IUPAC name is 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
PubChem CID134459562
Molecular FormulaC25H25BrF3N3O2
Molecular Weight536.39 g/mol
Exact Mass535.11
IUPAC Name6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCCC2c2nc3cc(Br)ccc3n2C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C25H25BrF3N3O2/c1-34-22-8-6-17(14-18(22)27)31-21(3-2-4-23(31)33)24-30-19-13-15(26)5-7-20(19)32(24)16-9-11-25(28,29)12-10-16/h5-8,13-14,16,21H,2-4,9-12H2,1H3
InChIKeyFYOLPZRFJLEOAT-UHFFFAOYSA-N
XLogP6.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.39
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134459587
6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 134459512
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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457368
(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
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
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
4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 134457811
(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
(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 159759849

Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The IUPAC name of 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 134459562) is 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCCC2c2nc3cc(Br)ccc3n2C2CCC(F)(F)CC2)cc1F.
What is the InChIKey of 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The InChIKey is FYOLPZRFJLEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF3N3O2/c1-34-22-8-6-17(14-18(22)27)31-21(3-2-4-23(31)33)24-30-19-13-15(26)5-7-20(19)32(24)16-9-11-25(28,29)12-10-16/h5-8,13-14,16,21H,2-4,9-12H2,1H3.
What are the key properties of 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 536.39 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-1-(4,4-difluorocyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 134459562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).