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

C34H39F3N4O6 — CID 70645018

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

1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 70645018) has the molecular formula C34H39F3N4O6 and a molecular weight of 656.70 g/mol. Its IUPAC name is 1-[4-(3-ethoxy-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-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 70645018
• Molecular Formula: C34H39F3N4O6
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.28
• IUPAC Name: 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• SMILES: CCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C34H39F3N4O6/c1-2-45-32-23-30(11-12-31(32)41(43)44)47-29-13-17-40(18-14-29)33(42)15-16-38-19-21-39(22-20-38)27-7-9-28(10-8-27)46-24-25-3-5-26(6-4-25)34(35,36)37/h3-12,23,29H,2,13-22,24H2,1H3
• InChIKey: SDYTVDSFCOUNRG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 97.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	6.17
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-ethoxy-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-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (CID 70645018) is 1-[4-(3-ethoxy-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-ethoxy-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-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is CCOc1cc(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-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is SDYTVDSFCOUNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4O6/c1-2-45-32-23-30(11-12-31(32)41(43)44)47-29-13-17-40(18-14-29)33(42)15-16-38-19-21-39(22-20-38)27-7-9-28(10-8-27)46-24-25-3-5-26(6-4-25)34(35,36)37/h3-12,23,29H,2,13-22,24H2,1H3.

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

1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 656.70 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70645018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).