ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C32H28Cl2N2O2 — CID 71482804

IUPACethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccccc2)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H28Cl2N2O2/c1-2-38-32(37)30-28(35-26-17-13-24(33)14-18-26)21-29(22-9-5-3-6-10-22)36(27-19-15-25(34)16-20-27)31(30)23-11-7-4-8-12-23/h3-20,29,31,35H,2,21H2,1H3/t29-,31+/m0/s1
InChIKeyYYTSRURMYPFAIZ-IGYGKHONSA-N
MW543.49 g/mol
LogP8.62
Rot. Bonds7

About ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 71482804) has the molecular formula C32H28Cl2N2O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID71482804
Molecular FormulaC32H28Cl2N2O2
Molecular Weight543.49 g/mol
Exact Mass542.15
IUPAC Nameethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccccc2)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H28Cl2N2O2/c1-2-38-32(37)30-28(35-26-17-13-24(33)14-18-26)21-29(22-9-5-3-6-10-22)36(27-19-15-25(34)16-20-27)31(30)23-11-7-4-8-12-23/h3-20,29,31,35H,2,21H2,1H3/t29-,31+/m0/s1
InChIKeyYYTSRURMYPFAIZ-IGYGKHONSA-N
XLogP8.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 71482804) is ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccccc2)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is YYTSRURMYPFAIZ-IGYGKHONSA-N. The full InChI is InChI=1S/C32H28Cl2N2O2/c1-2-38-32(37)30-28(35-26-17-13-24(33)14-18-26)21-29(22-9-5-3-6-10-22)36(27-19-15-25(34)16-20-27)31(30)23-11-7-4-8-12-23/h3-20,29,31,35H,2,21H2,1H3/t29-,31+/m0/s1.
What are the key properties of ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 543.49 g/mol, XLogP of 8.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R)-4-(4-chloroanilino)-1-(4-chlorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 71482804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).