(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one

C31H35FN4O3 — CID 134457547

About (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one

(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 134457547) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

• Compound Name: (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
• PubChem CID: 134457547
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
• SMILES: COc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(C)CC2)cc1F
• InChI: InChI=1S/C31H35FN4O3/c1-18-8-11-22(12-9-18)36-26-14-10-21(30-19(2)34-39-20(30)3)16-25(26)33-31(36)27-6-5-7-29(37)35(27)23-13-15-28(38-4)24(32)17-23/h10,13-18,22,27H,5-9,11-12H2,1-4H3/t18?,22?,27-/m0/s1
• InChIKey: SBZUVWNKDLTRHV-RQSRLPFNSA-N
• XLogP: 7.47
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?

The IUPAC name of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 134457547) is (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.

What is the SMILES notation for (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?

The canonical SMILES for (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(C)CC2)cc1F.

What is the InChIKey of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?

The InChIKey is SBZUVWNKDLTRHV-RQSRLPFNSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-18-8-11-22(12-9-18)36-26-14-10-21(30-19(2)34-39-20(30)3)16-25(26)33-31(36)27-6-5-7-29(37)35(27)23-13-15-28(38-4)24(32)17-23/h10,13-18,22,27H,5-9,11-12H2,1-4H3/t18?,22?,27-/m0/s1.

What are the key properties of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?

(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 530.64 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 134457547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).