(E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C23H19F3N2O3S — CID 71465603

About (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 71465603) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 71465603
• Molecular Formula: C23H19F3N2O3S
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.11
• IUPAC Name: (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: CC1=CC(C(F)(F)F)=CC/C1=C\S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
• InChI: InChI=1S/C23H19F3N2O3S/c1-16-13-19(23(24,25)26)6-5-18(16)15-32(30,31)21-9-7-20(8-10-21)28-22(29)11-4-17-3-2-12-27-14-17/h2-4,6-15H,5H2,1H3,(H,28,29)/b11-4+,18-15+
• InChIKey: FZZURQXGMJWSIB-SYDWRIFSSA-N
• XLogP: 5.23
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 71465603) is (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CC1=CC(C(F)(F)F)=CC/C1=C\S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1.

What is the InChIKey of (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is FZZURQXGMJWSIB-SYDWRIFSSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-16-13-19(23(24,25)26)6-5-18(16)15-32(30,31)21-9-7-20(8-10-21)28-22(29)11-4-17-3-2-12-27-14-17/h2-4,6-15H,5H2,1H3,(H,28,29)/b11-4+,18-15+.

What are the key properties of (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 460.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[(E)-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 71465603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).