2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C38H43F2N4O7P — CID 10485129

About 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 10485129) has the molecular formula C38H43F2N4O7P and a molecular weight of 736.75 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 10485129
• Molecular Formula: C38H43F2N4O7P
• Molecular Weight: 736.75 g/mol
• Exact Mass: 736.28
• IUPAC Name: 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
• InChI: InChI=1S/C38H43F2N4O7P/c1-25-33(34(29-6-5-7-32(22-29)44(46)47)36(26(2)41-25)52(48)50-23-38(3,4)24-51-52)37(45)49-21-20-42-16-18-43(19-17-42)35(27-8-12-30(39)13-9-27)28-10-14-31(40)15-11-28/h5-15,22,34-35,41H,16-21,23-24H2,1-4H3
• InChIKey: ZXAZEMRCMACVJK-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 123.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.75
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 10485129) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1.

What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is ZXAZEMRCMACVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N4O7P/c1-25-33(34(29-6-5-7-32(22-29)44(46)47)36(26(2)41-25)52(48)50-23-38(3,4)24-51-52)37(45)49-21-20-42-16-18-43(19-17-42)35(27-8-12-30(39)13-9-27)28-10-14-31(40)15-11-28/h5-15,22,34-35,41H,16-21,23-24H2,1-4H3.

What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 736.75 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10485129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).