3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile

C23H17F3N4O — CID 90854549

About 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile

3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile (PubChem CID 90854549) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile
• PubChem CID: 90854549
• Molecular Formula: C23H17F3N4O
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.14
• IUPAC Name: 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile
• SMILES: [H]/N=C1\C(C(C)=O)C(c2ccc(C#N)cc2)C(C#N)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H17F3N4O/c1-13-19(12-28)21(16-8-6-15(11-27)7-9-16)20(14(2)31)22(29)30(13)18-5-3-4-17(10-18)23(24,25)26/h3-10,20-21,29H,1-2H3/b29-22+
• InChIKey: ZFQLEWDJAYVWMV-QUPMIFSKSA-N
• XLogP: 5.16
• TPSA: 91.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile?

The IUPAC name of 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile (CID 90854549) is 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile.

What is the SMILES notation for 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile?

The canonical SMILES for 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile is [H]/N=C1\C(C(C)=O)C(c2ccc(C#N)cc2)C(C#N)=C(C)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile?

The InChIKey is ZFQLEWDJAYVWMV-QUPMIFSKSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-13-19(12-28)21(16-8-6-15(11-27)7-9-16)20(14(2)31)22(29)30(13)18-5-3-4-17(10-18)23(24,25)26/h3-10,20-21,29H,1-2H3/b29-22+.

What are the key properties of 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile?

3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 422.41 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 90854549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).