1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone

C25H28F6N2O2 — CID 10720240

IUPAC1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C25H28F6N2O2/c1-32(2)15-22(34)33-10-8-23(9-11-33,19-6-4-3-5-7-19)17-35-16-18-12-20(24(26,27)28)14-21(13-18)25(29,30)31/h3-7,12-14H,8-11,15-17H2,1-2H3
InChIKeyXWPPLQPKHYHHLH-UHFFFAOYSA-N
MW502.50 g/mol
LogP5.36
Rot. Bonds7

About 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 10720240) has the molecular formula C25H28F6N2O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID10720240
Molecular FormulaC25H28F6N2O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C25H28F6N2O2/c1-32(2)15-22(34)33-10-8-23(9-11-33,19-6-4-3-5-7-19)17-35-16-18-12-20(24(26,27)28)14-21(13-18)25(29,30)31/h3-7,12-14H,8-11,15-17H2,1-2H3
InChIKeyXWPPLQPKHYHHLH-UHFFFAOYSA-N
XLogP5.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone (CID 10720240) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is XWPPLQPKHYHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O2/c1-32(2)15-22(34)33-10-8-23(9-11-33,19-6-4-3-5-7-19)17-35-16-18-12-20(24(26,27)28)14-21(13-18)25(29,30)31/h3-7,12-14H,8-11,15-17H2,1-2H3.
What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 502.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 10720240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).