4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

C24H20F3N5O — CID 58885243

About 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 58885243) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 58885243
• Molecular Formula: C24H20F3N5O
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.16
• IUPAC Name: 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• SMILES: [H]/N=C1/C(C(=O)N(C)C)C(c2ccc(C#N)cc2)C([N+]#[C-])=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H20F3N5O/c1-14-21(30-2)19(16-10-8-15(13-28)9-11-16)20(23(33)31(3)4)22(29)32(14)18-7-5-6-17(12-18)24(25,26)27/h5-12,19-20,29H,1,3-4H3/b29-22-
• InChIKey: RNZIVSDTPWSDCT-IADYIPOJSA-N
• XLogP: 5.01
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The IUPAC name of 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 58885243) is 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

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

What is the InChIKey of 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The InChIKey is RNZIVSDTPWSDCT-IADYIPOJSA-N. The full InChI is InChI=1S/C24H20F3N5O/c1-14-21(30-2)19(16-10-8-15(13-28)9-11-16)20(23(33)31(3)4)22(29)32(14)18-7-5-6-17(12-18)24(25,26)27/h5-12,19-20,29H,1,3-4H3/b29-22-.

What are the key properties of 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 58885243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).