N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide

C30H25F6N5O — CID 90202205

About N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide

N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide (PubChem CID 90202205) has the molecular formula C30H25F6N5O and a molecular weight of 585.55 g/mol. Its IUPAC name is N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide
• PubChem CID: 90202205
• Molecular Formula: C30H25F6N5O
• Molecular Weight: 585.55 g/mol
• Exact Mass: 585.20
• IUPAC Name: N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide
• SMILES: CCN(C)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3ccc(-c4ncc(C(F)(F)F)[nH]4)nc3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C30H25F6N5O/c1-4-41(3)17-22-10-11-23(14-24(22)29(31,32)33)39-28(42)21-8-5-18(2)20(13-21)9-6-19-7-12-25(37-15-19)27-38-16-26(40-27)30(34,35)36/h5,7-8,10-16H,4,17H2,1-3H3,(H,38,40)(H,39,42)
• InChIKey: WBSXGIQQPWQGBU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide?

The IUPAC name of N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide (CID 90202205) is N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide.

What is the SMILES notation for N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide?

The canonical SMILES for N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide is CCN(C)Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3ccc(-c4ncc(C(F)(F)F)[nH]4)nc3)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide?

The InChIKey is WBSXGIQQPWQGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N5O/c1-4-41(3)17-22-10-11-23(14-24(22)29(31,32)33)39-28(42)21-8-5-18(2)20(13-21)9-6-19-7-12-25(37-15-19)27-38-16-26(40-27)30(34,35)36/h5,7-8,10-16H,4,17H2,1-3H3,(H,38,40)(H,39,42).

What are the key properties of N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide?

N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide has a molecular weight of 585.55 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 90202205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).