2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide

C26H25F3N4O2 — CID 173282270

About 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide

2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide (PubChem CID 173282270) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide
• PubChem CID: 173282270
• Molecular Formula: C26H25F3N4O2
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.19
• IUPAC Name: 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide
• SMILES: C/N=C/C(=CN)c1ccc(-c2cncc(C)c2)cc1C(=O)NCc1ccc(OC)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H25F3N4O2/c1-16-8-19(15-32-12-16)18-5-6-21(20(11-30)14-31-2)22(10-18)25(34)33-13-17-4-7-24(35-3)23(9-17)26(27,28)29/h4-12,14-15H,13,30H2,1-3H3,(H,33,34)/b20-11?,31-14+
• InChIKey: CYEBPQLTFFMCAC-NWDSOLTESA-N
• XLogP: 5.01
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide?

The IUPAC name of 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide (CID 173282270) is 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide.

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

The canonical SMILES for 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide is C/N=C/C(=CN)c1ccc(-c2cncc(C)c2)cc1C(=O)NCc1ccc(OC)c(C(F)(F)F)c1.

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

The InChIKey is CYEBPQLTFFMCAC-NWDSOLTESA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-16-8-19(15-32-12-16)18-5-6-21(20(11-30)14-31-2)22(10-18)25(34)33-13-17-4-7-24(35-3)23(9-17)26(27,28)29/h4-12,14-15H,13,30H2,1-3H3,(H,33,34)/b20-11?,31-14+.

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

2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide has a molecular weight of 482.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-5-(5-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 173282270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).