3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C31H35F3N4O6 — CID 54079835

About 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54079835) has the molecular formula C31H35F3N4O6 and a molecular weight of 616.64 g/mol. Its IUPAC name is 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54079835
• Molecular Formula: C31H35F3N4O6
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.25
• IUPAC Name: 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=NC(C)=C(C(=O)OCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC(C)C
• InChI: InChI=1S/C31H35F3N4O6/c1-19(2)44-30(40)27-21(4)35-20(3)26(28(27)22-5-9-25(10-6-22)38(41)42)29(39)43-18-17-36-13-15-37(16-14-36)24-11-7-23(8-12-24)31(32,33)34/h5-12,19,27-28H,13-18H2,1-4H3
• InChIKey: MMHTVKQHMFZUIN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 114.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54079835) is 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1C(=O)OC(C)C.

What is the InChIKey of 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is MMHTVKQHMFZUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O6/c1-19(2)44-30(40)27-21(4)35-20(3)26(28(27)22-5-9-25(10-6-22)38(41)42)29(39)43-18-17-36-13-15-37(16-14-36)24-11-7-23(8-12-24)31(32,33)34/h5-12,19,27-28H,13-18H2,1-4H3.

What are the key properties of 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 616.64 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54079835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).