(5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine

C₃₇H₄₇F₄N₃O — CID 144916323

About (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine

(5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine (PubChem CID 144916323) has the molecular formula C₃₇H₄₇F₄N₃O and a molecular weight of 625.80 g/mol. Its IUPAC name is (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine.

Molecular Properties

• Compound Name: (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine
• PubChem CID: 144916323
• Molecular Formula: C₃₇H₄₇F₄N₃O
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.37
• IUPAC Name: (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine
• SMILES: C=C(/C=C(\Nc1cccc(CN)c1)C(=O)CCC)C(F)(F)F.C=C/C=C(\C=C/C)C(CCC1CC1)(NC)c1ccc(F)c(C)c1
• InChI: InChI=1S/C21H28FN.C16H19F3N2O/c1-5-7-18(8-6-2)21(23-4,14-13-17-9-10-17)19-11-12-20(22)16(3)15-19;1-3-5-15(22)14(8-11(2)16(17,18)19)21-13-7-4-6-12(9-13)10-20/h5-8,11-12,15,17,23H,1,9-10,13-14H2,2-4H3;4,6-9,21H,2-3,5,10,20H2,1H3/b8-6-,18-7+;14-8-
• InChIKey: OHGRIVBIGWSHSZ-PANJLJBQSA-N
• XLogP: 9.36
• TPSA: 67.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine?

The IUPAC name of (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine (CID 144916323) is (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine.

What is the SMILES notation for (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine?

The canonical SMILES for (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine is C=C(/C=C(\Nc1cccc(CN)c1)C(=O)CCC)C(F)(F)F.C=C/C=C(\C=C/C)C(CCC1CC1)(NC)c1ccc(F)c(C)c1.

What is the InChIKey of (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine?

The InChIKey is OHGRIVBIGWSHSZ-PANJLJBQSA-N. The full InChI is InChI=1S/C21H28FN.C16H19F3N2O/c1-5-7-18(8-6-2)21(23-4,14-13-17-9-10-17)19-11-12-20(22)16(3)15-19;1-3-5-15(22)14(8-11(2)16(17,18)19)21-13-7-4-6-12(9-13)10-20/h5-8,11-12,15,17,23H,1,9-10,13-14H2,2-4H3;4,6-9,21H,2-3,5,10,20H2,1H3/b8-6-,18-7+;14-8-.

What are the key properties of (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine?

(5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine has a molecular weight of 625.80 g/mol, XLogP of 9.36, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine is sourced from PubChem (CID 144916323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144916323 — identifiers, structure, computed properties (public domain)

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