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

C30H31F3N4O3 — CID 134457362

IUPAC(6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C30H31F3N4O3/c1-17-28(18(2)40-35-17)19-7-9-24-23(15-19)34-29(37(24)20-11-13-30(32,33)14-12-20)25-5-4-6-27(38)36(25)21-8-10-26(39-3)22(31)16-21/h7-10,15-16,20,25H,4-6,11-14H2,1-3H3/t25-/m0/s1
InChIKeyPQUGYUVUHXZOPI-VWLOTQADSA-N
MW552.60 g/mol
LogP7.46
Rot. Bonds5

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

(6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 134457362) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
PubChem CID134457362
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name(6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C30H31F3N4O3/c1-17-28(18(2)40-35-17)19-7-9-24-23(15-19)34-29(37(24)20-11-13-30(32,33)14-12-20)25-5-4-6-27(38)36(25)21-8-10-26(39-3)22(31)16-21/h7-10,15-16,20,25H,4-6,11-14H2,1-3H3/t25-/m0/s1
InChIKeyPQUGYUVUHXZOPI-VWLOTQADSA-N
XLogP7.46
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)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-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The IUPAC name of (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 134457362) is (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(F)(F)CC2)cc1F.
What is the InChIKey of (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The InChIKey is PQUGYUVUHXZOPI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-17-28(18(2)40-35-17)19-7-9-24-23(15-19)34-29(37(24)20-11-13-30(32,33)14-12-20)25-5-4-6-27(38)36(25)21-8-10-26(39-3)22(31)16-21/h7-10,15-16,20,25H,4-6,11-14H2,1-3H3/t25-/m0/s1.
What are the key properties of (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
(6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 552.60 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 134457362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).