4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide

C26H21F3N6O2 — CID 67494132

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide (PubChem CID 67494132) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide
• PubChem CID: 67494132
• Molecular Formula: C26H21F3N6O2
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.17
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)C=Cc4cncnc4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C26H21F3N6O2/c1-16-3-5-19(7-23(16)34-24(36)6-4-18-11-30-14-31-12-18)25(37)33-21-8-20(26(27,28)29)9-22(10-21)35-13-17(2)32-15-35/h3-15H,1-2H3,(H,33,37)(H,34,36)
• InChIKey: FMZHLZYBUMSMHJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide?

The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide (CID 67494132) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide.

What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide?

The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)C=Cc4cncnc4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide?

The InChIKey is FMZHLZYBUMSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-16-3-5-19(7-23(16)34-24(36)6-4-18-11-30-14-31-12-18)25(37)33-21-8-20(26(27,28)29)9-22(10-21)35-13-17(2)32-15-35/h3-15H,1-2H3,(H,33,37)(H,34,36).

What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide?

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide has a molecular weight of 506.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide is sourced from PubChem (CID 67494132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).