4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid

C25H22ClF3N2O4 — CID 69430604

IUPAC4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCC1NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O
InChIInChI=1S/C25H22ClF3N2O4/c1-15-24(23(33)34,11-6-12-30)20(17-9-5-10-18(26)13-17)19(21(31-15)25(27,28)29)22(32)35-14-16-7-3-2-4-8-16/h2-5,7-10,13,15,20,31H,6,11,14H2,1H3,(H,33,34)
InChIKeyMOENHRDAZYFWDN-UHFFFAOYSA-N
MW506.91 g/mol
LogP5.35
Rot. Bonds7

About 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid

4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69430604) has the molecular formula C25H22ClF3N2O4 and a molecular weight of 506.91 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69430604
Molecular FormulaC25H22ClF3N2O4
Molecular Weight506.91 g/mol
Exact Mass506.12
IUPAC Name4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCC1NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O
InChIInChI=1S/C25H22ClF3N2O4/c1-15-24(23(33)34,11-6-12-30)20(17-9-5-10-18(26)13-17)19(21(31-15)25(27,28)29)22(32)35-14-16-7-3-2-4-8-16/h2-5,7-10,13,15,20,31H,6,11,14H2,1H3,(H,33,34)
InChIKeyMOENHRDAZYFWDN-UHFFFAOYSA-N
XLogP5.35
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69430604) is 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid is CC1NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is MOENHRDAZYFWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O4/c1-15-24(23(33)34,11-6-12-30)20(17-9-5-10-18(26)13-17)19(21(31-15)25(27,28)29)22(32)35-14-16-7-3-2-4-8-16/h2-5,7-10,13,15,20,31H,6,11,14H2,1H3,(H,33,34).
What are the key properties of 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 506.91 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69430604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).