1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine

C26H32F3NO2 — CID 70873440

IUPAC1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine
SMILESFC(F)(F)c1ccc(CCCC2CCN(c3ccc(OC4CCCCO4)cc3)CC2)cc1
InChIInChI=1S/C26H32F3NO2/c27-26(28,29)22-9-7-20(8-10-22)4-3-5-21-15-17-30(18-16-21)23-11-13-24(14-12-23)32-25-6-1-2-19-31-25/h7-14,21,25H,1-6,15-19H2
InChIKeyXHGUONVOCOYEPQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.85
Rot. Bonds7

About 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine

1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine (PubChem CID 70873440) has the molecular formula C26H32F3NO2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine.

Molecular Properties

Compound Name1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine
PubChem CID70873440
Molecular FormulaC26H32F3NO2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine
SMILESFC(F)(F)c1ccc(CCCC2CCN(c3ccc(OC4CCCCO4)cc3)CC2)cc1
InChIInChI=1S/C26H32F3NO2/c27-26(28,29)22-9-7-20(8-10-22)4-3-5-21-15-17-30(18-16-21)23-11-13-24(14-12-23)32-25-6-1-2-19-31-25/h7-14,21,25H,1-6,15-19H2
InChIKeyXHGUONVOCOYEPQ-UHFFFAOYSA-N
XLogP6.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine?
The IUPAC name of 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine (CID 70873440) is 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine.
What is the SMILES notation for 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine?
The canonical SMILES for 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine is FC(F)(F)c1ccc(CCCC2CCN(c3ccc(OC4CCCCO4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine?
The InChIKey is XHGUONVOCOYEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO2/c27-26(28,29)22-9-7-20(8-10-22)4-3-5-21-15-17-30(18-16-21)23-11-13-24(14-12-23)32-25-6-1-2-19-31-25/h7-14,21,25H,1-6,15-19H2.
What are the key properties of 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine?
1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine has a molecular weight of 447.54 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-2-yloxy)phenyl]-4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidine is sourced from PubChem (CID 70873440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).