4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid

C30H25ClF3NO4 — CID 58913049

IUPAC4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C(F)(F)F)N1
InChIInChI=1S/C30H25ClF3NO4/c1-18-24(25(21-13-8-14-22(31)17-21)26(28(36)37)27(35-18)30(32,33)34)29(38)39-16-15-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17,23,25,35H,15-16H2,1H3,(H,36,37)
InChIKeyTXSMXPMXFUJPLT-UHFFFAOYSA-N
MW555.98 g/mol
LogP6.97
Rot. Bonds8

About 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 58913049) has the molecular formula C30H25ClF3NO4 and a molecular weight of 555.98 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID58913049
Molecular FormulaC30H25ClF3NO4
Molecular Weight555.98 g/mol
Exact Mass555.14
IUPAC Name4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C(F)(F)F)N1
InChIInChI=1S/C30H25ClF3NO4/c1-18-24(25(21-13-8-14-22(31)17-21)26(28(36)37)27(35-18)30(32,33)34)29(38)39-16-15-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17,23,25,35H,15-16H2,1H3,(H,36,37)
InChIKeyTXSMXPMXFUJPLT-UHFFFAOYSA-N
XLogP6.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068
3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70070805
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
5-O-(2-cyanoethyl) 3-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70121026
5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70120843
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-phenylprop-2-ynoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 22949265
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70118629
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 69434002
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid (CID 58913049) is 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)OCCC(c2ccccc2)c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C(F)(F)F)N1.
What is the InChIKey of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is TXSMXPMXFUJPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3NO4/c1-18-24(25(21-13-8-14-22(31)17-21)26(28(36)37)27(35-18)30(32,33)34)29(38)39-16-15-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17,23,25,35H,15-16H2,1H3,(H,36,37).
What are the key properties of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 555.98 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 58913049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).