2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C25H23F3N2O3 — CID 70156415

IUPAC2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)NCC=Cc2ccccc2)=C(C)N1
InChIInChI=1S/C25H23F3N2O3/c1-15-20(23(31)29-13-7-10-17-8-4-3-5-9-17)22(21(24(32)33)16(2)30-15)18-11-6-12-19(14-18)25(26,27)28/h3-12,14,22,30H,13H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyLMHBFPDFTJBOHS-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.85
Rot. Bonds6

About 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70156415) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70156415
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)NCC=Cc2ccccc2)=C(C)N1
InChIInChI=1S/C25H23F3N2O3/c1-15-20(23(31)29-13-7-10-17-8-4-3-5-9-17)22(21(24(32)33)16(2)30-15)18-11-6-12-19(14-18)25(26,27)28/h3-12,14,22,30H,13H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyLMHBFPDFTJBOHS-UHFFFAOYSA-N
XLogP4.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
CID 9910160
2-[3-(3-Phenylphenyl)propanoylamino]cyclohexene-1-carboxylic acid
CID 15986756
6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylic acid
CID 267175
methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate
CID 13706842
2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 9846853
Methyl (+/-)-4-(2-fluorophenyl)-1,4,5,6-tetrahydro-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 13603462
Octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14627919
(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid;(1S)-1-phenylethanamine
CID 15491273
4-(4-Fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid
CID 16099862
2-Methyl-6-oxo-4-(4-(trifluoromethyl)phenyl)-1,4,5,6-tetrahydropyridine-3-carboxylic acid
CID 16099863
2-cyanoethyl 2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 18318285
4-(2-fluorophenyl)-2-methyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylic acid
CID 20130234

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 70156415) is 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)NCC=Cc2ccccc2)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is LMHBFPDFTJBOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-15-20(23(31)29-13-7-10-17-8-4-3-5-9-17)22(21(24(32)33)16(2)30-15)18-11-6-12-19(14-18)25(26,27)28/h3-12,14,22,30H,13H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70156415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).