N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

C25H24ClF6N5O4 — CID 162587790

About N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 162587790) has the molecular formula C25H24ClF6N5O4 and a molecular weight of 607.94 g/mol. Its IUPAC name is N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
• PubChem CID: 162587790
• Molecular Formula: C25H24ClF6N5O4
• Molecular Weight: 607.94 g/mol
• Exact Mass: 607.14
• IUPAC Name: N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
• SMILES: CCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)(c1cccc(C(F)(F)F)c1)C1OC1N
• InChI: InChI=1S/C25H24ClF6N5O4/c1-2-23(19-20(33)41-19,14-4-3-5-15(10-14)24(27,28)29)34-18(39)12-37-22(40)36(11-17(38)25(30,31)32)21(35-37)13-6-8-16(26)9-7-13/h3-10,17,19-20,38H,2,11-12,33H2,1H3,(H,34,39)/t17-,19?,20?,23?/m0/s1
• InChIKey: VPYLEGRTQZVFMY-HHDQJYCRSA-N
• XLogP: 3.41
• TPSA: 127.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.94
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The IUPAC name of N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (CID 162587790) is N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

What is the SMILES notation for N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The canonical SMILES for N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is CCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)(c1cccc(C(F)(F)F)c1)C1OC1N.

What is the InChIKey of N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The InChIKey is VPYLEGRTQZVFMY-HHDQJYCRSA-N. The full InChI is InChI=1S/C25H24ClF6N5O4/c1-2-23(19-20(33)41-19,14-4-3-5-15(10-14)24(27,28)29)34-18(39)12-37-22(40)36(11-17(38)25(30,31)32)21(35-37)13-6-8-16(26)9-7-13/h3-10,17,19-20,38H,2,11-12,33H2,1H3,(H,34,39)/t17-,19?,20?,23?/m0/s1.

What are the key properties of N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 607.94 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 162587790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).