[5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium

C30H29F3N9O3+ — CID 140815995

About [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium

[5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium (PubChem CID 140815995) has the molecular formula C30H29F3N9O3+ and a molecular weight of 620.62 g/mol. Its IUPAC name is [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium
• PubChem CID: 140815995
• Molecular Formula: C30H29F3N9O3+
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.23
• IUPAC Name: [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H](C)c2nnc(C[N+](C)(C)C)o2)cc1
• InChI: InChI=1S/C30H28F3N9O3/c1-18(27-38-37-25(45-27)17-42(4,5)6)36-28(43)40-26(24-14-15-35-41(24)22-12-10-21(34-3)11-13-22)19(2)39(29(40)44)23-9-7-8-20(16-23)30(31,32)33/h7-16,18H,17H2,1-2,4-6H3/p+1/t18-/m0/s1
• InChIKey: QQKDFMQABOZKJW-SFHVURJKSA-O
• XLogP: 5.28
• TPSA: 117.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium?

The IUPAC name of [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium (CID 140815995) is [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium.

What is the SMILES notation for [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium?

The canonical SMILES for [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H](C)c2nnc(C[N+](C)(C)C)o2)cc1.

What is the InChIKey of [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium?

The InChIKey is QQKDFMQABOZKJW-SFHVURJKSA-O. The full InChI is InChI=1S/C30H28F3N9O3/c1-18(27-38-37-25(45-27)17-42(4,5)6)36-28(43)40-26(24-14-15-35-41(24)22-12-10-21(34-3)11-13-22)19(2)39(29(40)44)23-9-7-8-20(16-23)30(31,32)33/h7-16,18H,17H2,1-2,4-6H3/p+1/t18-/m0/s1.

What are the key properties of [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium?

[5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium has a molecular weight of 620.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S)-1-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]methyl-trimethylazanium is sourced from PubChem (CID 140815995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).