4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid

C18H16ClF3N2O4 — CID 91058200

IUPAC4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1N=C(C(F)(F)F)C(C(=O)O)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O
InChIInChI=1S/C18H16ClF3N2O4/c1-9-17(16(27)28,6-3-7-23)13(10-4-2-5-11(19)8-10)12(15(25)26)14(24-9)18(20,21)22/h2,4-5,8-9,12-13H,3,6H2,1H3,(H,25,26)(H,27,28)
InChIKeyWTBJDTXRTPABSQ-UHFFFAOYSA-N
MW416.78 g/mol
LogP3.90
Rot. Bonds5

About 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid

4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (PubChem CID 91058200) has the molecular formula C18H16ClF3N2O4 and a molecular weight of 416.78 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
PubChem CID91058200
Molecular FormulaC18H16ClF3N2O4
Molecular Weight416.78 g/mol
Exact Mass416.08
IUPAC Name4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1N=C(C(F)(F)F)C(C(=O)O)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O
InChIInChI=1S/C18H16ClF3N2O4/c1-9-17(16(27)28,6-3-7-23)13(10-4-2-5-11(19)8-10)12(15(25)26)14(24-9)18(20,21)22/h2,4-5,8-9,12-13H,3,6H2,1H3,(H,25,26)(H,27,28)
InChIKeyWTBJDTXRTPABSQ-UHFFFAOYSA-N
XLogP3.90
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (CID 91058200) is 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is CC1N=C(C(F)(F)F)C(C(=O)O)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The InChIKey is WTBJDTXRTPABSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4/c1-9-17(16(27)28,6-3-7-23)13(10-4-2-5-11(19)8-10)12(15(25)26)14(24-9)18(20,21)22/h2,4-5,8-9,12-13H,3,6H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid has a molecular weight of 416.78 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-6-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 91058200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).