(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one

C28H27F3N4O3 — CID 177380234

About (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one

(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (PubChem CID 177380234) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
• PubChem CID: 177380234
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2CC1CCOCC1
• InChI: InChI=1S/C28H27F3N4O3/c1-15-26(16(2)38-33-15)18-3-6-24-23(11-18)32-27(34(24)14-17-7-9-37-10-8-17)25-13-22(31)28(36)35(25)19-4-5-20(29)21(30)12-19/h3-6,11-12,17,22,25H,7-10,13-14H2,1-2H3/t22-,25-/m0/s1
• InChIKey: KGBDMJNNSAAYQT-DHLKQENFSA-N
• XLogP: 5.83
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (CID 177380234) is (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one.

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

The canonical SMILES for (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2CC1CCOCC1.

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

The InChIKey is KGBDMJNNSAAYQT-DHLKQENFSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-15-26(16(2)38-33-15)18-3-6-24-23(11-18)32-27(34(24)14-17-7-9-37-10-8-17)25-13-22(31)28(36)35(25)19-4-5-20(29)21(30)12-19/h3-6,11-12,17,22,25H,7-10,13-14H2,1-2H3/t22-,25-/m0/s1.

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

(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one has a molecular weight of 524.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is sourced from PubChem (CID 177380234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).