1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one

C36H43F3N4O6 — CID 70645026

About 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one

1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 70645026) has the molecular formula C36H43F3N4O6 and a molecular weight of 684.76 g/mol. Its IUPAC name is 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 70645026
• Molecular Formula: C36H43F3N4O6
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.31
• IUPAC Name: 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C36H43F3N4O6/c1-26(2)24-48-34-23-32(11-12-33(34)43(45)46)49-31-13-17-42(18-14-31)35(44)15-16-40-19-21-41(22-20-40)29-7-9-30(10-8-29)47-25-27-3-5-28(6-4-27)36(37,38)39/h3-12,23,26,31H,13-22,24-25H2,1-2H3
• InChIKey: NXPTYWAUKVJLOM-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 97.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (CID 70645026) is 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is NXPTYWAUKVJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N4O6/c1-26(2)24-48-34-23-32(11-12-33(34)43(45)46)49-31-13-17-42(18-14-31)35(44)15-16-40-19-21-41(22-20-40)29-7-9-30(10-8-29)47-25-27-3-5-28(6-4-27)36(37,38)39/h3-12,23,26,31H,13-22,24-25H2,1-2H3.

What are the key properties of 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 684.76 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70645026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).