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

C30H32ClFN4O4 — CID 177380226

About (3S,5S)-1-(3-chloro-4-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-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (PubChem CID 177380226) has the molecular formula C30H32ClFN4O4 and a molecular weight of 567.06 g/mol. Its IUPAC name is (3S,5S)-1-(3-chloro-4-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-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
• PubChem CID: 177380226
• Molecular Formula: C30H32ClFN4O4
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.21
• IUPAC Name: (3S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
• SMILES: COc1ccc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1Cl
• InChI: InChI=1S/C30H32ClFN4O4/c1-16-28(17(2)40-34-16)18-5-11-25-24(13-18)33-29(35(25)19-6-9-21(38-3)10-7-19)26-15-23(32)30(37)36(26)20-8-12-27(39-4)22(31)14-20/h5,8,11-14,19,21,23,26H,6-7,9-10,15H2,1-4H3/t19?,21?,23-,26-/m0/s1
• InChIKey: LIOAZZFAKLKJFV-KXVKLCPVSA-N
• XLogP: 6.92
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.06
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(3-chloro-4-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-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (CID 177380226) is (3S,5S)-1-(3-chloro-4-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-chloro-4-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-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is COc1ccc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1Cl.

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

The InChIKey is LIOAZZFAKLKJFV-KXVKLCPVSA-N. The full InChI is InChI=1S/C30H32ClFN4O4/c1-16-28(17(2)40-34-16)18-5-11-25-24(13-18)33-29(35(25)19-6-9-21(38-3)10-7-19)26-15-23(32)30(37)36(26)20-8-12-27(39-4)22(31)14-20/h5,8,11-14,19,21,23,26H,6-7,9-10,15H2,1-4H3/t19?,21?,23-,26-/m0/s1.

What are the key properties of (3S,5S)-1-(3-chloro-4-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-chloro-4-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 567.06 g/mol, XLogP of 6.92, 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-chloro-4-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 177380226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).