N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide

C32H32F3N5O — CID 123439267

About N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide

N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide (PubChem CID 123439267) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide
• PubChem CID: 123439267
• Molecular Formula: C32H32F3N5O
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• IUPAC Name: N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide
• SMILES: CCCN(CC)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc(-n4cnc(C)c4)c3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C32H32F3N5O/c1-5-13-39(6-2)20-27-11-12-28(16-30(27)32(33,34)35)38-31(41)26-9-7-22(3)25(15-26)10-8-24-14-29(18-36-17-24)40-19-23(4)37-21-40/h7,9,11-12,14-19,21H,5-6,13,20H2,1-4H3,(H,38,41)
• InChIKey: SOTQPXGIDBTXNS-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide?

The IUPAC name of N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide (CID 123439267) is N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide.

What is the SMILES notation for N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide?

The canonical SMILES for N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide is CCCN(CC)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc(-n4cnc(C)c4)c3)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide?

The InChIKey is SOTQPXGIDBTXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-5-13-39(6-2)20-27-11-12-28(16-30(27)32(33,34)35)38-31(41)26-9-7-22(3)25(15-26)10-8-24-14-29(18-36-17-24)40-19-23(4)37-21-40/h7,9,11-12,14-19,21H,5-6,13,20H2,1-4H3,(H,38,41).

What are the key properties of N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide?

N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide has a molecular weight of 559.64 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 123439267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).