(3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one

C30H31F3N4O4 — CID 177380231

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

(3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (PubChem CID 177380231) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
• PubChem CID: 177380231
• Molecular Formula: C30H31F3N4O4
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.23
• IUPAC Name: (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
• SMILES: COc1cc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc(F)c1F
• InChI: InChI=1S/C30H31F3N4O4/c1-15-27(16(2)41-35-15)17-5-10-24-23(11-17)34-29(36(24)18-6-8-20(39-3)9-7-18)25-14-22(32)30(38)37(25)19-12-21(31)28(33)26(13-19)40-4/h5,10-13,18,20,22,25H,6-9,14H2,1-4H3/t18?,20?,22-,25-/m0/s1
• InChIKey: QLAULVXWCOEAAY-YKKNZSRISA-N
• XLogP: 6.54
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?

The IUPAC name of (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (CID 177380231) is (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one.

What is the SMILES notation for (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?

The canonical SMILES for (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is COc1cc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc(F)c1F.

What is the InChIKey of (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?

The InChIKey is QLAULVXWCOEAAY-YKKNZSRISA-N. The full InChI is InChI=1S/C30H31F3N4O4/c1-15-27(16(2)41-35-15)17-5-10-24-23(11-17)34-29(36(24)18-6-8-20(39-3)9-7-18)25-14-22(32)30(38)37(25)19-12-21(31)28(33)26(13-19)40-4/h5,10-13,18,20,22,25H,6-9,14H2,1-4H3/t18?,20?,22-,25-/m0/s1.

What are the key properties of (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?

(3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one has a molecular weight of 568.60 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-1-(3,4-difluoro-5-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is sourced from PubChem (CID 177380231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).