3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid

C22H17F3N4O3 — CID 91457896

IUPAC3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
SMILES[H]/N=C1\C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O3/c1-11-16(21(31)32)17(13-7-5-12(10-26)6-8-13)18(20(28)30)19(27)29(11)15-4-2-3-14(9-15)22(23,24)25/h2-9,17-18,27H,1H3,(H2,28,30)(H,31,32)/b27-19+
InChIKeyBBURITOPDSNPLV-ZXVVBBHZSA-N
MW442.40 g/mol
LogP3.62
Rot. Bonds4

About 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid

3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 91457896) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
PubChem CID91457896
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
SMILES[H]/N=C1\C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O3/c1-11-16(21(31)32)17(13-7-5-12(10-26)6-8-13)18(20(28)30)19(27)29(11)15-4-2-3-14(9-15)22(23,24)25/h2-9,17-18,27H,1H3,(H2,28,30)(H,31,32)/b27-19+
InChIKeyBBURITOPDSNPLV-ZXVVBBHZSA-N
XLogP3.62
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyanophenyl)-5-(imidazole-1-carbonyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 91031594
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
4-(4-cyanophenyl)-2-imino-6-methyl-3-(methylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 123957699
5-carbamoyl-4-(4-cyanophenyl)-2-methyl-6-(methylamino)-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 67558493
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 76668933

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid (CID 91457896) is 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid is [H]/N=C1\C(C(N)=O)C(c2ccc(C#N)cc2)C(C(=O)O)=C(C)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is BBURITOPDSNPLV-ZXVVBBHZSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-11-16(21(31)32)17(13-7-5-12(10-26)6-8-13)18(20(28)30)19(27)29(11)15-4-2-3-14(9-15)22(23,24)25/h2-9,17-18,27H,1H3,(H2,28,30)(H,31,32)/b27-19+.
What are the key properties of 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid?
3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 442.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 91457896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).