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

C31H34F3N5O — CID 123744933

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

N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide (PubChem CID 123744933) has the molecular formula C31H34F3N5O and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
• PubChem CID: 123744933
• Molecular Formula: C31H34F3N5O
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
• SMILES: CCN(C)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc(N4CCN(C)CC4)c3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C31H34F3N5O/c1-5-37(3)21-26-10-11-27(18-29(26)31(32,33)34)36-30(40)25-8-6-22(2)24(17-25)9-7-23-16-28(20-35-19-23)39-14-12-38(4)13-15-39/h6,8,10-11,16-20H,5,12-15,21H2,1-4H3,(H,36,40)
• InChIKey: LUSVUMDWXWTRCN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	5.26
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(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide?

The IUPAC name of N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide (CID 123744933) is N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide.

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

The canonical SMILES for N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide is CCN(C)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncc(N4CCN(C)CC4)c3)c2)cc1C(F)(F)F.

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

The InChIKey is LUSVUMDWXWTRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O/c1-5-37(3)21-26-10-11-27(18-29(26)31(32,33)34)36-30(40)25-8-6-22(2)24(17-25)9-7-23-16-28(20-35-19-23)39-14-12-38(4)13-15-39/h6,8,10-11,16-20H,5,12-15,21H2,1-4H3,(H,36,40).

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

N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide has a molecular weight of 549.64 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 123744933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).