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

C28H26F6N2O2 — CID 10578269

IUPAC1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C28H26F6N2O2/c29-27(30,31)23-14-21(15-24(17-23)28(32,33)34)18-38-19-26(22-4-2-1-3-5-22)8-12-36(13-9-26)25(37)16-20-6-10-35-11-7-20/h1-7,10-11,14-15,17H,8-9,12-13,16,18-19H2
InChIKeyTZYZTHMDYAPLNE-UHFFFAOYSA-N
MW536.52 g/mol
LogP6.44
Rot. Bonds7

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

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 10578269) has the molecular formula C28H26F6N2O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID10578269
Molecular FormulaC28H26F6N2O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C28H26F6N2O2/c29-27(30,31)23-14-21(15-24(17-23)28(32,33)34)18-38-19-26(22-4-2-1-3-5-22)8-12-36(13-9-26)25(37)16-20-6-10-35-11-7-20/h1-7,10-11,14-15,17H,8-9,12-13,16,18-19H2
InChIKeyTZYZTHMDYAPLNE-UHFFFAOYSA-N
XLogP6.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 56.44
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-pyridin-4-ylethanone?
The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone (CID 10578269) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)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-pyridin-4-ylethanone?
The InChIKey is TZYZTHMDYAPLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O2/c29-27(30,31)23-14-21(15-24(17-23)28(32,33)34)18-38-19-26(22-4-2-1-3-5-22)8-12-36(13-9-26)25(37)16-20-6-10-35-11-7-20/h1-7,10-11,14-15,17H,8-9,12-13,16,18-19H2.
What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone?
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 536.52 g/mol, XLogP of 6.44, 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-pyridin-4-ylethanone is sourced from PubChem (CID 10578269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).