4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

C26H25F3N2O3 — CID 58993461

IUPAC4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESO=[N+]([O-])c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)23-15-19(14-21(16-23)20-6-8-24(9-7-20)31(32)33)17-34-18-25(10-12-30-13-11-25)22-4-2-1-3-5-22/h1-9,14-16,30H,10-13,17-18H2
InChIKeyIERMTZRDHWBUPI-UHFFFAOYSA-N
MW470.49 g/mol
LogP6.12
Rot. Bonds7

About 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 58993461) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID58993461
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESO=[N+]([O-])c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)23-15-19(14-21(16-23)20-6-8-24(9-7-20)31(32)33)17-34-18-25(10-12-30-13-11-25)22-4-2-1-3-5-22/h1-9,14-16,30H,10-13,17-18H2
InChIKeyIERMTZRDHWBUPI-UHFFFAOYSA-N
XLogP6.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 58993461) is 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is O=[N+]([O-])c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is IERMTZRDHWBUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c27-26(28,29)23-15-19(14-21(16-23)20-6-8-24(9-7-20)31(32)33)17-34-18-25(10-12-30-13-11-25)22-4-2-1-3-5-22/h1-9,14-16,30H,10-13,17-18H2.
What are the key properties of 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 470.49 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 58993461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).