(5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28F2N4O4 — CID 134457668

About (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one

(5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457668) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 134457668
• Molecular Formula: C28H28F2N4O4
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.21
• IUPAC Name: (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1onc(CO)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC(O)CC1
• InChI: InChI=1S/C28H28F2N4O4/c1-15-27(23(14-35)32-38-15)16-2-9-24-22(12-16)31-28(34(24)17-3-6-19(36)7-4-17)25-10-11-26(37)33(25)18-5-8-20(29)21(30)13-18/h2,5,8-9,12-13,17,19,25,35-36H,3-4,6-7,10-11,14H2,1H3/t17?,19?,25-/m0/s1
• InChIKey: ZZEVOZQUBJUJLO-HGEUABKPSA-N
• XLogP: 5.11
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one (CID 134457668) is (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1onc(CO)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC(O)CC1.

What is the InChIKey of (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is ZZEVOZQUBJUJLO-HGEUABKPSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-15-27(23(14-35)32-38-15)16-2-9-24-22(12-16)31-28(34(24)17-3-6-19(36)7-4-17)25-10-11-26(37)33(25)18-5-8-20(29)21(30)13-18/h2,5,8-9,12-13,17,19,25,35-36H,3-4,6-7,10-11,14H2,1H3/t17?,19?,25-/m0/s1.

What are the key properties of (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one?

(5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 522.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(3,4-difluorophenyl)-5-[1-(4-hydroxycyclohexyl)-5-[3-(hydroxymethyl)-5-methyl-1,2-oxazol-4-yl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).