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

C30H27ClF3NO4 — CID 90902061

IUPAC4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C(F)(F)F)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C30H27ClF3NO4/c1-18-24(26(36)37)25(21-13-8-14-22(31)17-21)29(28(38)39,27(35-18)30(32,33)34)16-15-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17,23-25,27H,15-16H2,1H3,(H,36,37)(H,38,39)
InChIKeyKAVXHBZJDMHJRC-UHFFFAOYSA-N
MW558.00 g/mol
LogP7.21
Rot. Bonds8

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

4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (PubChem CID 90902061) has the molecular formula C30H27ClF3NO4 and a molecular weight of 558.00 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
PubChem CID90902061
Molecular FormulaC30H27ClF3NO4
Molecular Weight558.00 g/mol
Exact Mass557.16
IUPAC Name4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C(F)(F)F)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C30H27ClF3NO4/c1-18-24(26(36)37)25(21-13-8-14-22(31)17-21)29(28(38)39,27(35-18)30(32,33)34)16-15-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17,23-25,27H,15-16H2,1H3,(H,36,37)(H,38,39)
InChIKeyKAVXHBZJDMHJRC-UHFFFAOYSA-N
XLogP7.21
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (CID 90902061) is 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is CC1=NC(C(F)(F)F)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The InChIKey is KAVXHBZJDMHJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3NO4/c1-18-24(26(36)37)25(21-13-8-14-22(31)17-21)29(28(38)39,27(35-18)30(32,33)34)16-15-23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,17,23-25,27H,15-16H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid has a molecular weight of 558.00 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(trifluoromethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 90902061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).