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

C32H37FN4O4 — CID 155455046

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

(6S)-6-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 155455046) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is (6S)-6-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-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-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
• PubChem CID: 155455046
• Molecular Formula: C32H37FN4O4
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.28
• IUPAC Name: (6S)-6-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
• SMILES: COc1ccc(N2C(=O)CCC[C@H]2Cc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(C)(O)CC2)cc1F
• InChI: InChI=1S/C32H37FN4O4/c1-19-31(20(2)41-35-19)21-8-10-27-26(16-21)34-29(37(27)22-12-14-32(3,39)15-13-22)18-23-6-5-7-30(38)36(23)24-9-11-28(40-4)25(33)17-24/h8-11,16-17,22-23,39H,5-7,12-15,18H2,1-4H3/t22?,23-,32?/m0/s1
• InChIKey: MNHBUWONRBDOIN-HOEDSTDZSA-N
• XLogP: 6.45
• TPSA: 93.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-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-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 155455046) is (6S)-6-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-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-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-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-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCC[C@H]2Cc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(C)(O)CC2)cc1F.

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

The InChIKey is MNHBUWONRBDOIN-HOEDSTDZSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-19-31(20(2)41-35-19)21-8-10-27-26(16-21)34-29(37(27)22-12-14-32(3,39)15-13-22)18-23-6-5-7-30(38)36(23)24-9-11-28(40-4)25(33)17-24/h8-11,16-17,22-23,39H,5-7,12-15,18H2,1-4H3/t22?,23-,32?/m0/s1.

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

(6S)-6-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 560.67 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 155455046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).