4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

C25H27F3N2O — CID 71272825

IUPAC4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCn1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H27F3N2O/c1-30-12-7-20(16-30)21-13-19(14-23(15-21)25(26,27)28)17-31-18-24(8-10-29-11-9-24)22-5-3-2-4-6-22/h2-7,12-16,29H,8-11,17-18H2,1H3
InChIKeyWLYAUIPDGRKNLU-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.55
Rot. Bonds6

About 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 71272825) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID71272825
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCn1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H27F3N2O/c1-30-12-7-20(16-30)21-13-19(14-23(15-21)25(26,27)28)17-31-18-24(8-10-29-11-9-24)22-5-3-2-4-6-22/h2-7,12-16,29H,8-11,17-18H2,1H3
InChIKeyWLYAUIPDGRKNLU-UHFFFAOYSA-N
XLogP5.55
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 71272825) is 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is Cn1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is WLYAUIPDGRKNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-30-12-7-20(16-30)21-13-19(14-23(15-21)25(26,27)28)17-31-18-24(8-10-29-11-9-24)22-5-3-2-4-6-22/h2-7,12-16,29H,8-11,17-18H2,1H3.
What are the key properties of 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 428.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-methylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 71272825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).