2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C41H47F3N3O5P — CID 14884642

About 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate

2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 14884642) has the molecular formula C41H47F3N3O5P and a molecular weight of 749.81 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
• PubChem CID: 14884642
• Molecular Formula: C41H47F3N3O5P
• Molecular Weight: 749.81 g/mol
• Exact Mass: 749.32
• IUPAC Name: 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
• SMILES: CCC1(CC)COP(=O)(c2c(C)nc(C)c(C(=O)OCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2-c2cccc(C(F)(F)F)c2)OC1
• InChI: InChI=1S/C41H47F3N3O5P/c1-5-40(6-2)27-51-53(49,52-28-40)38-30(4)45-29(3)35(36(38)33-18-13-19-34(26-33)41(42,43)44)39(48)50-25-24-46-20-22-47(23-21-46)37(31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-19,26,37H,5-6,20-25,27-28H2,1-4H3
• InChIKey: OLLHZBSCBPMSFR-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 81.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.81
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?

The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 14884642) is 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?

The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is CCC1(CC)COP(=O)(c2c(C)nc(C)c(C(=O)OCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2-c2cccc(C(F)(F)F)c2)OC1.

What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?

The InChIKey is OLLHZBSCBPMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N3O5P/c1-5-40(6-2)27-51-53(49,52-28-40)38-30(4)45-29(3)35(36(38)33-18-13-19-34(26-33)41(42,43)44)39(48)50-25-24-46-20-22-47(23-21-46)37(31-14-9-7-10-15-31)32-16-11-8-12-17-32/h7-19,26,37H,5-6,20-25,27-28H2,1-4H3.

What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?

2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 749.81 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 14884642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).