5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid

C24H24F4N2O3 — CID 144527864

About 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid

5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid (PubChem CID 144527864) has the molecular formula C24H24F4N2O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid
• PubChem CID: 144527864
• Molecular Formula: C24H24F4N2O3
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.17
• IUPAC Name: 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid
• SMILES: CC/C(C)=C(/N/C(=C(\C)C(=O)Nc1ccc(C)c(C(=O)O)c1)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C24H24F4N2O3/c1-5-13(2)21(24(26,27)28)30-20(16-7-9-17(25)10-8-16)15(4)22(31)29-18-11-6-14(3)19(12-18)23(32)33/h6-12,30H,5H2,1-4H3,(H,29,31)(H,32,33)/b20-15+,21-13+
• InChIKey: UGTKKEHWNVVJPZ-AJMPDFPPSA-N
• XLogP: 6.04
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid?

The IUPAC name of 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid (CID 144527864) is 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid?

The canonical SMILES for 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid is CC/C(C)=C(/N/C(=C(\C)C(=O)Nc1ccc(C)c(C(=O)O)c1)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid?

The InChIKey is UGTKKEHWNVVJPZ-AJMPDFPPSA-N. The full InChI is InChI=1S/C24H24F4N2O3/c1-5-13(2)21(24(26,27)28)30-20(16-7-9-17(25)10-8-16)15(4)22(31)29-18-11-6-14(3)19(12-18)23(32)33/h6-12,30H,5H2,1-4H3,(H,29,31)(H,32,33)/b20-15+,21-13+.

What are the key properties of 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid?

5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid has a molecular weight of 464.46 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(E)-3-(4-fluorophenyl)-2-methyl-3-[[(E)-1,1,1-trifluoro-3-methylpent-2-en-2-yl]amino]prop-2-enoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 144527864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).