ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

C34H28F6N2O4 — CID 132584904

About ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 132584904) has the molecular formula C34H28F6N2O4 and a molecular weight of 642.60 g/mol. Its IUPAC name is ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
• PubChem CID: 132584904
• Molecular Formula: C34H28F6N2O4
• Molecular Weight: 642.60 g/mol
• Exact Mass: 642.20
• IUPAC Name: ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(Nc2ccc(OC(F)(F)F)cc2)C[C@@H](c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C34H28F6N2O4/c1-2-44-32(43)30-28(41-24-13-17-26(18-14-24)45-33(35,36)37)21-29(22-9-5-3-6-10-22)42(31(30)23-11-7-4-8-12-23)25-15-19-27(20-16-25)46-34(38,39)40/h3-20,29,31,41H,2,21H2,1H3/t29-,31+/m0/s1
• InChIKey: RYYOPSIJKJFDED-IGYGKHONSA-N
• XLogP: 9.11
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.60
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?

The IUPAC name of ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 132584904) is ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

What is the SMILES notation for ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?

The canonical SMILES for ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(Nc2ccc(OC(F)(F)F)cc2)C[C@@H](c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1.

What is the InChIKey of ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?

The InChIKey is RYYOPSIJKJFDED-IGYGKHONSA-N. The full InChI is InChI=1S/C34H28F6N2O4/c1-2-44-32(43)30-28(41-24-13-17-26(18-14-24)45-33(35,36)37)21-29(22-9-5-3-6-10-22)42(31(30)23-11-7-4-8-12-23)25-15-19-27(20-16-25)46-34(38,39)40/h3-20,29,31,41H,2,21H2,1H3/t29-,31+/m0/s1.

What are the key properties of ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?

ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 642.60 g/mol, XLogP of 9.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 132584904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).