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

C22H21F6NO2 — CID 19379373

IUPAC1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H21F6NO2/c1-14(30)29-9-5-8-19(20(29)16-6-3-2-4-7-16)31-13-15-10-17(21(23,24)25)12-18(11-15)22(26,27)28/h2-4,6-7,10-12,19-20H,5,8-9,13H2,1H3
InChIKeyKNVYPKQUKBUAAW-UHFFFAOYSA-N
MW445.40 g/mol
LogP5.99
Rot. Bonds4

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

1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone (PubChem CID 19379373) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone
PubChem CID19379373
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H21F6NO2/c1-14(30)29-9-5-8-19(20(29)16-6-3-2-4-7-16)31-13-15-10-17(21(23,24)25)12-18(11-15)22(26,27)28/h2-4,6-7,10-12,19-20H,5,8-9,13H2,1H3
InChIKeyKNVYPKQUKBUAAW-UHFFFAOYSA-N
XLogP5.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone (CID 19379373) is 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone is CC(=O)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone?
The InChIKey is KNVYPKQUKBUAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-14(30)29-9-5-8-19(20(29)16-6-3-2-4-7-16)31-13-15-10-17(21(23,24)25)12-18(11-15)22(26,27)28/h2-4,6-7,10-12,19-20H,5,8-9,13H2,1H3.
What are the key properties of 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone?
1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone has a molecular weight of 445.40 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 19379373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).