(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one

C27H25F3N4O4S — CID 134457189

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one (PubChem CID 134457189) has the molecular formula C27H25F3N4O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
• PubChem CID: 134457189
• Molecular Formula: C27H25F3N4O4S
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.15
• IUPAC Name: (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)c(F)c(F)c1)n2C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C27H25F3N4O4S/c1-14-25(15(2)38-32-14)16-3-4-22-21(11-16)31-27(34(22)17-7-9-39(36,37)10-8-17)23-5-6-24(35)33(23)18-12-19(28)26(30)20(29)13-18/h3-4,11-13,17,23H,5-10H2,1-2H3/t23-/m0/s1
• InChIKey: DCDQVDSBCQXZSU-QHCPKHFHSA-N
• XLogP: 5.34
• TPSA: 98.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?

The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one (CID 134457189) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)c(F)c(F)c1)n2C1CCS(=O)(=O)CC1.

What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?

The InChIKey is DCDQVDSBCQXZSU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c1-14-25(15(2)38-32-14)16-3-4-22-21(11-16)31-27(34(22)17-7-9-39(36,37)10-8-17)23-5-6-24(35)33(23)18-12-19(28)26(30)20(29)13-18/h3-4,11-13,17,23H,5-10H2,1-2H3/t23-/m0/s1.

What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one has a molecular weight of 558.58 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).