4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone

C30H35FN2O2 — CID 161029800

IUPAC4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone
SMILESCN1CCC(c2ccccc2Oc2ccc(F)cc2)CC1.O=C(c1ccccc1)C1CCNCC1
InChIInChI=1S/C18H20FNO.C12H15NO/c1-20-12-10-14(11-13-20)17-4-2-3-5-18(17)21-16-8-6-15(19)7-9-16;14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h2-9,14H,10-13H2,1H3;1-5,11,13H,6-9H2
InChIKeyTZLNHCFIKFPVOD-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.30
Rot. Bonds5

About 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone

4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone (PubChem CID 161029800) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone
PubChem CID161029800
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone
SMILESCN1CCC(c2ccccc2Oc2ccc(F)cc2)CC1.O=C(c1ccccc1)C1CCNCC1
InChIInChI=1S/C18H20FNO.C12H15NO/c1-20-12-10-14(11-13-20)17-4-2-3-5-18(17)21-16-8-6-15(19)7-9-16;14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h2-9,14H,10-13H2,1H3;1-5,11,13H,6-9H2
InChIKeyTZLNHCFIKFPVOD-UHFFFAOYSA-N
XLogP6.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone?
The IUPAC name of 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone (CID 161029800) is 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone?
The canonical SMILES for 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone is CN1CCC(c2ccccc2Oc2ccc(F)cc2)CC1.O=C(c1ccccc1)C1CCNCC1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone?
The InChIKey is TZLNHCFIKFPVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO.C12H15NO/c1-20-12-10-14(11-13-20)17-4-2-3-5-18(17)21-16-8-6-15(19)7-9-16;14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h2-9,14H,10-13H2,1H3;1-5,11,13H,6-9H2.
What are the key properties of 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone?
4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone has a molecular weight of 474.62 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)phenyl]-1-methylpiperidine;phenyl(piperidin-4-yl)methanone is sourced from PubChem (CID 161029800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).