4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide

C26H22ClF3N2O2 — CID 118503341

About 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide

4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide (PubChem CID 118503341) has the molecular formula C26H22ClF3N2O2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide
• PubChem CID: 118503341
• Molecular Formula: C26H22ClF3N2O2
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.13
• IUPAC Name: 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide
• SMILES: Cc1cc(C(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)c3ccccc23)C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C26H22ClF3N2O2/c1-15-14-17(7-12-22(15)27)24(26(28,29)30)32-23(33)13-8-16-6-11-21(25(34)31-18-9-10-18)20-5-3-2-4-19(16)20/h2-8,11-14,18,24H,9-10H2,1H3,(H,31,34)(H,32,33)/b13-8+
• InChIKey: OXNXHXWUKBVTFP-MDWZMJQESA-N
• XLogP: 6.13
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide?

The IUPAC name of 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide (CID 118503341) is 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide.

What is the SMILES notation for 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide?

The canonical SMILES for 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide is Cc1cc(C(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)c3ccccc23)C(F)(F)F)ccc1Cl.

What is the InChIKey of 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide?

The InChIKey is OXNXHXWUKBVTFP-MDWZMJQESA-N. The full InChI is InChI=1S/C26H22ClF3N2O2/c1-15-14-17(7-12-22(15)27)24(26(28,29)30)32-23(33)13-8-16-6-11-21(25(34)31-18-9-10-18)20-5-3-2-4-19(16)20/h2-8,11-14,18,24H,9-10H2,1H3,(H,31,34)(H,32,33)/b13-8+.

What are the key properties of 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide?

4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide has a molecular weight of 486.92 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylnaphthalene-1-carboxamide is sourced from PubChem (CID 118503341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).