ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C34H32Cl2N2O2 — CID 71732757

About ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 71732757) has the molecular formula C34H32Cl2N2O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• PubChem CID: 71732757
• Molecular Formula: C34H32Cl2N2O2
• Molecular Weight: 571.55 g/mol
• Exact Mass: 570.18
• IUPAC Name: ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C34H32Cl2N2O2/c1-4-40-34(39)32-30(37-28-17-5-22(2)6-18-28)21-31(24-9-13-26(35)14-10-24)38(29-19-7-23(3)8-20-29)33(32)25-11-15-27(36)16-12-25/h5-20,31,33,37H,4,21H2,1-3H3/t31-,33+/m0/s1
• InChIKey: YGFNKCHRZYXYFR-CQTOTRCISA-N
• XLogP: 9.23
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The IUPAC name of ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 71732757) is ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

What is the SMILES notation for ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The canonical SMILES for ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The InChIKey is YGFNKCHRZYXYFR-CQTOTRCISA-N. The full InChI is InChI=1S/C34H32Cl2N2O2/c1-4-40-34(39)32-30(37-28-17-5-22(2)6-18-28)21-31(24-9-13-26(35)14-10-24)38(29-19-7-23(3)8-20-29)33(32)25-11-15-27(36)16-12-25/h5-20,31,33,37H,4,21H2,1-3H3/t31-,33+/m0/s1.

What are the key properties of ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 571.55 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 71732757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).