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

C31H35FN4O4 — CID 134457543

IUPAC(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(C)(O)CC2)cc1F
InChIInChI=1S/C31H35FN4O4/c1-18-29(19(2)40-34-18)20-8-10-25-24(16-20)33-30(36(25)21-12-14-31(3,38)15-13-21)26-6-5-7-28(37)35(26)22-9-11-27(39-4)23(32)17-22/h8-11,16-17,21,26,38H,5-7,12-15H2,1-4H3/t21?,26-,31?/m0/s1
InChIKeyDTSXIPNAAWGGHQ-YVWBODOZSA-N
MW546.64 g/mol
LogP6.58
Rot. Bonds5

About (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-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-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 134457543) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 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]-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]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
PubChem CID134457543
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC Name(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(C)(O)CC2)cc1F
InChIInChI=1S/C31H35FN4O4/c1-18-29(19(2)40-34-18)20-8-10-25-24(16-20)33-30(36(25)21-12-14-31(3,38)15-13-21)26-6-5-7-28(37)35(26)22-9-11-27(39-4)23(32)17-22/h8-11,16-17,21,26,38H,5-7,12-15H2,1-4H3/t21?,26-,31?/m0/s1
InChIKeyDTSXIPNAAWGGHQ-YVWBODOZSA-N
XLogP6.58
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-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]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 134457543) is (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-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-hydroxy-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-hydroxy-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)(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]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The InChIKey is DTSXIPNAAWGGHQ-YVWBODOZSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-18-29(19(2)40-34-18)20-8-10-25-24(16-20)33-30(36(25)21-12-14-31(3,38)15-13-21)26-6-5-7-28(37)35(26)22-9-11-27(39-4)23(32)17-22/h8-11,16-17,21,26,38H,5-7,12-15H2,1-4H3/t21?,26-,31?/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]-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]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 546.64 g/mol, XLogP of 6.58, 5 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]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 134457543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).