6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one

C25H26BrF2N3O2 — CID 134459512

IUPAC6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
SMILESCOC1CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(Br)ccc32)CC1
InChIInChI=1S/C25H26BrF2N3O2/c1-33-18-9-6-16(7-10-18)31-22-12-5-15(26)13-21(22)29-25(31)23-3-2-4-24(32)30(23)17-8-11-19(27)20(28)14-17/h5,8,11-14,16,18,23H,2-4,6-7,9-10H2,1H3
InChIKeyABSLNPFRTHXCAF-UHFFFAOYSA-N
MW518.40 g/mol
LogP6.47
Rot. Bonds4

About 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one

6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one (PubChem CID 134459512) has the molecular formula C25H26BrF2N3O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
PubChem CID134459512
Molecular FormulaC25H26BrF2N3O2
Molecular Weight518.40 g/mol
Exact Mass517.12
IUPAC Name6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
SMILESCOC1CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(Br)ccc32)CC1
InChIInChI=1S/C25H26BrF2N3O2/c1-33-18-9-6-16(7-10-18)31-22-12-5-15(26)13-21(22)29-25(31)23-3-2-4-24(32)30(23)17-8-11-19(27)20(28)14-17/h5,8,11-14,16,18,23H,2-4,6-7,9-10H2,1H3
InChIKeyABSLNPFRTHXCAF-UHFFFAOYSA-N
XLogP6.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?
The IUPAC name of 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one (CID 134459512) is 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one.
What is the SMILES notation for 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?
The canonical SMILES for 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one is COC1CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(Br)ccc32)CC1.
What is the InChIKey of 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?
The InChIKey is ABSLNPFRTHXCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF2N3O2/c1-33-18-9-6-16(7-10-18)31-22-12-5-15(26)13-21(22)29-25(31)23-3-2-4-24(32)30(23)17-8-11-19(27)20(28)14-17/h5,8,11-14,16,18,23H,2-4,6-7,9-10H2,1H3.
What are the key properties of 6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?
6-[5-bromo-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one has a molecular weight of 518.40 g/mol, XLogP of 6.47, 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-methoxycyclohexyl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one is sourced from PubChem (CID 134459512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).