(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide

C25H26F3N5O3S — CID 161086222

About (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 161086222) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
• PubChem CID: 161086222
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
• SMILES: Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(S(=O)(=O)N4CCC(C(F)(F)F)CC4)cc3)n2)c1
• InChI: InChI=1S/C25H26F3N5O3S/c1-16-11-17(2)13-19(12-16)24-30-15-32(31-24)14-22(23(29)34)18-3-5-21(6-4-18)37(35,36)33-9-7-20(8-10-33)25(26,27)28/h3-6,11-15,20H,7-10H2,1-2H3,(H2,29,34)/b22-14+
• InChIKey: UGNVXXYDBHYWGH-HYARGMPZSA-N
• XLogP: 4.01
• TPSA: 111.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
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 (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide (CID 161086222) is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide is Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(S(=O)(=O)N4CCC(C(F)(F)F)CC4)cc3)n2)c1.

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

The InChIKey is UGNVXXYDBHYWGH-HYARGMPZSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-16-11-17(2)13-19(12-16)24-30-15-32(31-24)14-22(23(29)34)18-3-5-21(6-4-18)37(35,36)33-9-7-20(8-10-33)25(26,27)28/h3-6,11-15,20H,7-10H2,1-2H3,(H2,29,34)/b22-14+.

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

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 533.58 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 161086222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).