2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide

C28H32F6N4O — CID 78759284

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide (PubChem CID 78759284) has the molecular formula C28H32F6N4O and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide
• PubChem CID: 78759284
• Molecular Formula: C28H32F6N4O
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide
• SMILES: C=C/C(=C/C)c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H32F6N4O/c1-7-18(8-2)22-16-24(38-11-9-36(5)10-12-38)35-17-23(22)37(6)25(39)26(3,4)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h7-8,13-17H,1,9-12H2,2-6H3/b18-8-
• InChIKey: NCQKMXIBBGQNGL-LSCVHKIXSA-N
• XLogP: 6.40
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide (CID 78759284) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide is C=C/C(=C/C)c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide?

The InChIKey is NCQKMXIBBGQNGL-LSCVHKIXSA-N. The full InChI is InChI=1S/C28H32F6N4O/c1-7-18(8-2)22-16-24(38-11-9-36(5)10-12-38)35-17-23(22)37(6)25(39)26(3,4)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h7-8,13-17H,1,9-12H2,2-6H3/b18-8-.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide has a molecular weight of 554.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 78759284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).