(Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid

C23H20ClF3N4O4 — CID 58012261

About (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid

(Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid (PubChem CID 58012261) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid
• PubChem CID: 58012261
• Molecular Formula: C23H20ClF3N4O4
• Molecular Weight: 508.88 g/mol
• Exact Mass: 508.11
• IUPAC Name: (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid
• SMILES: CC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C\C(=O)O)c1=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H20ClF3N4O4/c1-22(2,15-4-3-5-16(12-15)23(25,26)27)28-18(32)13-31-21(35)30(11-10-19(33)34)20(29-31)14-6-8-17(24)9-7-14/h3-12H,13H2,1-2H3,(H,28,32)(H,33,34)/b11-10-
• InChIKey: AHQNUQJXQGERER-KHPPLWFESA-N
• XLogP: 3.99
• TPSA: 106.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.88
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid?

The IUPAC name of (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid (CID 58012261) is (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid?

The canonical SMILES for (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid is CC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C\C(=O)O)c1=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid?

The InChIKey is AHQNUQJXQGERER-KHPPLWFESA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c1-22(2,15-4-3-5-16(12-15)23(25,26)27)28-18(32)13-31-21(35)30(11-10-19(33)34)20(29-31)14-6-8-17(24)9-7-14/h3-12H,13H2,1-2H3,(H,28,32)(H,33,34)/b11-10-.

What are the key properties of (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid?

(Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid has a molecular weight of 508.88 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 58012261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).