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

C29H36ClF3N4O5 — CID 58576858

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

3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576858) has the molecular formula C29H36ClF3N4O5 and a molecular weight of 613.08 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 58576858
• Molecular Formula: C29H36ClF3N4O5
• Molecular Weight: 613.08 g/mol
• Exact Mass: 612.23
• IUPAC Name: 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
• SMILES: CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H36ClF3N4O5/c1-20(2)19-41-27-18-23(4-6-26(27)37(39)40)42-22-7-11-36(12-8-22)28(38)9-10-34-13-15-35(16-14-34)21-3-5-25(30)24(17-21)29(31,32)33/h3-6,17-18,20,22H,7-16,19H2,1-2H3
• InChIKey: FOKTZKJWVAOQFV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 88.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.08
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (CID 58576858) is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].

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

The InChIKey is FOKTZKJWVAOQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N4O5/c1-20(2)19-41-27-18-23(4-6-26(27)37(39)40)42-22-7-11-36(12-8-22)28(38)9-10-34-13-15-35(16-14-34)21-3-5-25(30)24(17-21)29(31,32)33/h3-6,17-18,20,22H,7-16,19H2,1-2H3.

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

3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 613.08 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).