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

C32H26Cl2F2N2O2 — CID 122183199

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

ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 122183199) has the molecular formula C32H26Cl2F2N2O2 and a molecular weight of 579.47 g/mol. Its IUPAC name is ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• PubChem CID: 122183199
• Molecular Formula: C32H26Cl2F2N2O2
• Molecular Weight: 579.47 g/mol
• Exact Mass: 578.13
• IUPAC Name: ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(Nc2ccc(F)cc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H26Cl2F2N2O2/c1-2-40-32(39)30-28(37-26-15-11-24(35)12-16-26)19-29(20-3-7-22(33)8-4-20)38(27-17-13-25(36)14-18-27)31(30)21-5-9-23(34)10-6-21/h3-18,29,31,37H,2,19H2,1H3/t29-,31+/m0/s1
• InChIKey: VNIABXFLSKCNND-IGYGKHONSA-N
• XLogP: 8.89
• 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	579.47
LogP ≤ 5	8.89
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-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The IUPAC name of ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 122183199) is ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

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

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

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

The InChIKey is VNIABXFLSKCNND-IGYGKHONSA-N. The full InChI is InChI=1S/C32H26Cl2F2N2O2/c1-2-40-32(39)30-28(37-26-15-11-24(35)12-16-26)19-29(20-3-7-22(33)8-4-20)38(27-17-13-25(36)14-18-27)31(30)21-5-9-23(34)10-6-21/h3-18,29,31,37H,2,19H2,1H3/t29-,31+/m0/s1.

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

ethyl (2S,6R)-2,6-bis(4-chlorophenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 579.47 g/mol, XLogP of 8.89, 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-fluoroanilino)-1-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 122183199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).