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

C28H31FN4O3 — CID 134457363

IUPAC(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2CC(C)C)cc1F
InChIInChI=1S/C28H31FN4O3/c1-16(2)15-32-23-11-9-19(27-17(3)31-36-18(27)4)13-22(23)30-28(32)24-7-6-8-26(34)33(24)20-10-12-25(35-5)21(29)14-20/h9-14,16,24H,6-8,15H2,1-5H3/t24-/m0/s1
InChIKeyJPCVWLIWBJAWHJ-DEOSSOPVSA-N
MW490.58 g/mol
LogP6.37
Rot. Bonds6

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

(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 134457363) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)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-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
PubChem CID134457363
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2CC(C)C)cc1F
InChIInChI=1S/C28H31FN4O3/c1-16(2)15-32-23-11-9-19(27-17(3)31-36-18(27)4)13-22(23)30-28(32)24-7-6-8-26(34)33(24)20-10-12-25(35-5)21(29)14-20/h9-14,16,24H,6-8,15H2,1-5H3/t24-/m0/s1
InChIKeyJPCVWLIWBJAWHJ-DEOSSOPVSA-N
XLogP6.37
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(2-methylpropyl)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-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 134457363) is (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)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-(2-methylpropyl)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-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2CC(C)C)cc1F.
What is the InChIKey of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The InChIKey is JPCVWLIWBJAWHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-16(2)15-32-23-11-9-19(27-17(3)31-36-18(27)4)13-22(23)30-28(32)24-7-6-8-26(34)33(24)20-10-12-25(35-5)21(29)14-20/h9-14,16,24H,6-8,15H2,1-5H3/t24-/m0/s1.
What are the key properties of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 490.58 g/mol, XLogP of 6.37, 6 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-(2-methylpropyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 134457363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).