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

C27H27F3N2O3 — CID 24783680

IUPAC4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H27F3N2O3/c1-19-7-8-21(16-25(19)32(33)34)22-13-20(14-24(15-22)27(28,29)30)17-35-18-26(9-11-31-12-10-26)23-5-3-2-4-6-23/h2-8,13-16,31H,9-12,17-18H2,1H3
InChIKeyWYAMRKNYXPMULH-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.43
Rot. Bonds7

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

4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 24783680) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID24783680
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H27F3N2O3/c1-19-7-8-21(16-25(19)32(33)34)22-13-20(14-24(15-22)27(28,29)30)17-35-18-26(9-11-31-12-10-26)23-5-3-2-4-6-23/h2-8,13-16,31H,9-12,17-18H2,1H3
InChIKeyWYAMRKNYXPMULH-UHFFFAOYSA-N
XLogP6.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.43
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-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 24783680) is 4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is WYAMRKNYXPMULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-19-7-8-21(16-25(19)32(33)34)22-13-20(14-24(15-22)27(28,29)30)17-35-18-26(9-11-31-12-10-26)23-5-3-2-4-6-23/h2-8,13-16,31H,9-12,17-18H2,1H3.
What are the key properties of 4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 484.52 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 24783680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).