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

C28H26F6N2O2 — CID 10554361

IUPAC1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C28H26F6N2O2/c29-27(30,31)23-13-21(14-24(16-23)28(32,33)34)18-38-19-26(22-6-2-1-3-7-22)8-11-36(12-9-26)25(37)15-20-5-4-10-35-17-20/h1-7,10,13-14,16-17H,8-9,11-12,15,18-19H2
InChIKeyLNPDKRVLLDZCOU-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-3-ylethanone

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 10554361) 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-3-ylethanone.

Molecular Properties

Compound Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID10554361
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-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C28H26F6N2O2/c29-27(30,31)23-13-21(14-24(16-23)28(32,33)34)18-38-19-26(22-6-2-1-3-7-22)8-11-36(12-9-26)25(37)15-20-5-4-10-35-17-20/h1-7,10,13-14,16-17H,8-9,11-12,15,18-19H2
InChIKeyLNPDKRVLLDZCOU-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-3-ylethanone?
The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-ylethanone (CID 10554361) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)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-3-ylethanone?
The InChIKey is LNPDKRVLLDZCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O2/c29-27(30,31)23-13-21(14-24(16-23)28(32,33)34)18-38-19-26(22-6-2-1-3-7-22)8-11-36(12-9-26)25(37)15-20-5-4-10-35-17-20/h1-7,10,13-14,16-17H,8-9,11-12,15,18-19H2.
What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-ylethanone?
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyridin-3-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-3-ylethanone is sourced from PubChem (CID 10554361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).