(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

C29H31F2N5O3 — CID 171414189

About (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

(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 (PubChem CID 171414189) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171414189
• Molecular Formula: C29H31F2N5O3
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: (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
• SMILES: COC1CCC(n2c([C@@H]3CN(C)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
• InChI: InChI=1S/C29H31F2N5O3/c1-16-27(17(2)39-33-16)18-5-12-25-24(13-18)32-28(35(25)19-6-9-21(38-4)10-7-19)26-15-34(3)29(37)36(26)20-8-11-22(30)23(31)14-20/h5,8,11-14,19,21,26H,6-7,9-10,15H2,1-4H3/t19?,21?,26-/m0/s1
• InChIKey: YMVDJIIWWCHTGJ-WGJJQBRPSA-N
• XLogP: 6.33
• TPSA: 76.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COC1CCC(n2c([C@@H]3CN(C)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.

What is the InChIKey of (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?

The InChIKey is YMVDJIIWWCHTGJ-WGJJQBRPSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-16-27(17(2)39-33-16)18-5-12-25-24(13-18)32-28(35(25)19-6-9-21(38-4)10-7-19)26-15-34(3)29(37)36(26)20-8-11-22(30)23(31)14-20/h5,8,11-14,19,21,26H,6-7,9-10,15H2,1-4H3/t19?,21?,26-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 535.60 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 171414189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).