(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide

C25H23F6N5O4S — CID 130177109

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 130177109) has the molecular formula C25H23F6N5O4S and a molecular weight of 603.55 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide
• PubChem CID: 130177109
• Molecular Formula: C25H23F6N5O4S
• Molecular Weight: 603.55 g/mol
• Exact Mass: 603.14
• IUPAC Name: (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide
• SMILES: CC1(C)CN(S(=O)(=O)c2ccc(/C(=C\n3cnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)cc2)CCO1
• InChI: InChI=1S/C25H23F6N5O4S/c1-23(2)13-36(7-8-40-23)41(38,39)19-5-3-15(4-6-19)20(21(32)37)12-35-14-33-22(34-35)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h3-6,9-12,14H,7-8,13H2,1-2H3,(H2,32,37)/b20-12+
• InChIKey: DFWRWYHGHFXTDJ-UDWIEESQSA-N
• XLogP: 4.27
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide (CID 130177109) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide is CC1(C)CN(S(=O)(=O)c2ccc(/C(=C\n3cnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)cc2)CCO1.

What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide?

The InChIKey is DFWRWYHGHFXTDJ-UDWIEESQSA-N. The full InChI is InChI=1S/C25H23F6N5O4S/c1-23(2)13-36(7-8-40-23)41(38,39)19-5-3-15(4-6-19)20(21(32)37)12-35-14-33-22(34-35)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h3-6,9-12,14H,7-8,13H2,1-2H3,(H2,32,37)/b20-12+.

What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide?

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 603.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 130177109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).