4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

C25H19F3N6O2 — CID 91031594

IUPAC4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)n2ccnc2)=C(C)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19F3N6O2/c1-14-19(24(36)33-10-9-32-13-33)20(16-7-5-15(12-29)6-8-16)21(23(31)35)22(30)34(14)18-4-2-3-17(11-18)25(26,27)28/h2-11,13,20-21,30H,1H3,(H2,31,35)/b30-22+
InChIKeyJBITTYIMXUIGFY-JBASAIQMSA-N
MW492.46 g/mol
LogP4.07
Rot. Bonds4

About 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 91031594) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
PubChem CID91031594
Molecular FormulaC25H19F3N6O2
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC Name4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)n2ccnc2)=C(C)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19F3N6O2/c1-14-19(24(36)33-10-9-32-13-33)20(16-7-5-15(12-29)6-8-16)21(23(31)35)22(30)34(14)18-4-2-3-17(11-18)25(26,27)28/h2-11,13,20-21,30H,1H3,(H2,31,35)/b30-22+
InChIKeyJBITTYIMXUIGFY-JBASAIQMSA-N
XLogP4.07
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 91457896
2-amino-4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxamide
CID 58922456
3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile
CID 90854549
ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 90739320
3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 90707624
3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91074741
4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 58885243
triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate
CID 90822757
diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91357632
ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate
CID 90754906
5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 59666216
5-cyano-4-(4-cyanophenyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 71192027

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 91031594) is 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is [H]/N=C1\C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)n2ccnc2)=C(C)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The InChIKey is JBITTYIMXUIGFY-JBASAIQMSA-N. The full InChI is InChI=1S/C25H19F3N6O2/c1-14-19(24(36)33-10-9-32-13-33)20(16-7-5-15(12-29)6-8-16)21(23(31)35)22(30)34(14)18-4-2-3-17(11-18)25(26,27)28/h2-11,13,20-21,30H,1H3,(H2,31,35)/b30-22+.
What are the key properties of 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 91031594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).