3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide

C28H24F6N4O2 — CID 167166460

About 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide

3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 167166460) has the molecular formula C28H24F6N4O2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 167166460
• Molecular Formula: C28H24F6N4O2
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.18
• IUPAC Name: 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CC(C)=CN(C)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc(N)c(OC(F)(F)F)c3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H24F6N4O2/c1-16(2)15-38(4)23-12-21(27(29,30)31)11-22(13-23)37-26(39)20-7-5-17(3)19(10-20)8-6-18-9-24(25(35)36-14-18)40-28(32,33)34/h5,7,9-15H,1-4H3,(H2,35,36)(H,37,39)
• InChIKey: FREVUXWMXXUORN-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
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 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide (CID 167166460) is 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide is CC(C)=CN(C)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc(N)c(OC(F)(F)F)c3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is FREVUXWMXXUORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O2/c1-16(2)15-38(4)23-12-21(27(29,30)31)11-22(13-23)37-26(39)20-7-5-17(3)19(10-20)8-6-18-9-24(25(35)36-14-18)40-28(32,33)34/h5,7,9-15H,1-4H3,(H2,35,36)(H,37,39).

What are the key properties of 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide?

3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.51 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167166460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).