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

C31H35FN4O4 — CID 134457368

IUPAC(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1F
InChIInChI=1S/C31H35FN4O4/c1-18-30(19(2)40-34-18)20-8-14-26-25(16-20)33-31(36(26)21-9-12-23(38-3)13-10-21)27-6-5-7-29(37)35(27)22-11-15-28(39-4)24(32)17-22/h8,11,14-17,21,23,27H,5-7,9-10,12-13H2,1-4H3/t21?,23?,27-/m0/s1
InChIKeyJGMHKRLHDGKYLO-ZKPZBSICSA-N
MW546.64 g/mol
LogP6.84
Rot. Bonds6

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

(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 134457368) 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-methoxycyclohexyl)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-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
PubChem CID134457368
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-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1F
InChIInChI=1S/C31H35FN4O4/c1-18-30(19(2)40-34-18)20-8-14-26-25(16-20)33-31(36(26)21-9-12-23(38-3)13-10-21)27-6-5-7-29(37)35(27)22-11-15-28(39-4)24(32)17-22/h8,11,14-17,21,23,27H,5-7,9-10,12-13H2,1-4H3/t21?,23?,27-/m0/s1
InChIKeyJGMHKRLHDGKYLO-ZKPZBSICSA-N
XLogP6.84
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 154948398
4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 170058495
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333
1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948498
3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 175108246
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one
CID 171414195
(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-methylimidazolidin-2-one
CID 171414189
(6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 171414140
[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one
CID 134457535
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one
CID 177380219

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)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-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 134457368) is (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)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-methoxycyclohexyl)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-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1F.
What is the InChIKey of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The InChIKey is JGMHKRLHDGKYLO-ZKPZBSICSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-18-30(19(2)40-34-18)20-8-14-26-25(16-20)33-31(36(26)21-9-12-23(38-3)13-10-21)27-6-5-7-29(37)35(27)22-11-15-28(39-4)24(32)17-22/h8,11,14-17,21,23,27H,5-7,9-10,12-13H2,1-4H3/t21?,23?,27-/m0/s1.
What are the key properties of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 546.64 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 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-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 134457368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).