2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine

C23H26F4N2O — CID 71541470

IUPAC2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine
SMILESC/C=C/c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIInChI=1S/C23H26F4N2O/c1-3-4-20-13-18(23(25,26)27)14-21(28-20)15-30-16-22(9-11-29(2)12-10-22)17-5-7-19(24)8-6-17/h3-8,13-14H,9-12,15-16H2,1-2H3/b4-3+
InChIKeyKKAOSLVZYZWJBY-ONEGZZNKSA-N
MW422.47 g/mol
LogP5.45
Rot. Bonds6

About 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine

2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine (PubChem CID 71541470) has the molecular formula C23H26F4N2O and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine
PubChem CID71541470
Molecular FormulaC23H26F4N2O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine
SMILESC/C=C/c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIInChI=1S/C23H26F4N2O/c1-3-4-20-13-18(23(25,26)27)14-21(28-20)15-30-16-22(9-11-29(2)12-10-22)17-5-7-19(24)8-6-17/h3-8,13-14H,9-12,15-16H2,1-2H3/b4-3+
InChIKeyKKAOSLVZYZWJBY-ONEGZZNKSA-N
XLogP5.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine (CID 71541470) is 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine is C/C=C/c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine?
The InChIKey is KKAOSLVZYZWJBY-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H26F4N2O/c1-3-4-20-13-18(23(25,26)27)14-21(28-20)15-30-16-22(9-11-29(2)12-10-22)17-5-7-19(24)8-6-17/h3-8,13-14H,9-12,15-16H2,1-2H3/b4-3+.
What are the key properties of 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine?
2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine has a molecular weight of 422.47 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-[(E)-prop-1-enyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 71541470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).