1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

C26H26F3N3O3 — CID 10528899

IUPAC1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H26F3N3O3/c27-26(28,29)21-6-12-24(13-7-21)35-25(20-4-2-1-3-5-20)14-15-30-16-18-31(19-17-30)22-8-10-23(11-9-22)32(33)34/h1-13,25H,14-19H2
InChIKeyWIAJLSSJTOJBIE-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.95
Rot. Bonds8

About 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (PubChem CID 10528899) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
PubChem CID10528899
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H26F3N3O3/c27-26(28,29)21-6-12-24(13-7-21)35-25(20-4-2-1-3-5-20)14-15-30-16-18-31(19-17-30)22-8-10-23(11-9-22)32(33)34/h1-13,25H,14-19H2
InChIKeyWIAJLSSJTOJBIE-UHFFFAOYSA-N
XLogP5.95
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine (CID 10528899) is 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is O=[N+]([O-])c1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
The InChIKey is WIAJLSSJTOJBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c27-26(28,29)21-6-12-24(13-7-21)35-25(20-4-2-1-3-5-20)14-15-30-16-18-31(19-17-30)22-8-10-23(11-9-22)32(33)34/h1-13,25H,14-19H2.
What are the key properties of 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine?
1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine has a molecular weight of 485.51 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]piperazine is sourced from PubChem (CID 10528899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).