1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone

C44H49F3N4O5 — CID 90018265

IUPAC1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)C4(C(F)(F)F)CCC4)CC3)cn2)cc1.CC(=O)c1ccc(-c2ccc(OCC3CCNCC3)cn2)cc1
InChIInChI=1S/C25H27F3N2O3.C19H22N2O2/c1-17(31)19-3-5-20(6-4-19)22-8-7-21(15-29-22)33-16-18-9-13-30(14-10-18)23(32)24(11-2-12-24)25(26,27)28;1-14(22)16-2-4-17(5-3-16)19-7-6-18(12-21-19)23-13-15-8-10-20-11-9-15/h3-8,15,18H,2,9-14,16H2,1H3;2-7,12,15,20H,8-11,13H2,1H3
InChIKeyMLXUDAAZJKWOSO-UHFFFAOYSA-N
MW770.89 g/mol
LogP8.63
Rot. Bonds11

About 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone

1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone (PubChem CID 90018265) has the molecular formula C44H49F3N4O5 and a molecular weight of 770.89 g/mol. Its IUPAC name is 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone
PubChem CID90018265
Molecular FormulaC44H49F3N4O5
Molecular Weight770.89 g/mol
Exact Mass770.37
IUPAC Name1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)C4(C(F)(F)F)CCC4)CC3)cn2)cc1.CC(=O)c1ccc(-c2ccc(OCC3CCNCC3)cn2)cc1
InChIInChI=1S/C25H27F3N2O3.C19H22N2O2/c1-17(31)19-3-5-20(6-4-19)22-8-7-21(15-29-22)33-16-18-9-13-30(14-10-18)23(32)24(11-2-12-24)25(26,27)28;1-14(22)16-2-4-17(5-3-16)19-7-6-18(12-21-19)23-13-15-8-10-20-11-9-15/h3-8,15,18H,2,9-14,16H2,1H3;2-7,12,15,20H,8-11,13H2,1H3
InChIKeyMLXUDAAZJKWOSO-UHFFFAOYSA-N
XLogP8.63
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone (CID 90018265) is 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)C4(C(F)(F)F)CCC4)CC3)cn2)cc1.CC(=O)c1ccc(-c2ccc(OCC3CCNCC3)cn2)cc1.
What is the InChIKey of 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone?
The InChIKey is MLXUDAAZJKWOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3.C19H22N2O2/c1-17(31)19-3-5-20(6-4-19)22-8-7-21(15-29-22)33-16-18-9-13-30(14-10-18)23(32)24(11-2-12-24)25(26,27)28;1-14(22)16-2-4-17(5-3-16)19-7-6-18(12-21-19)23-13-15-8-10-20-11-9-15/h3-8,15,18H,2,9-14,16H2,1H3;2-7,12,15,20H,8-11,13H2,1H3.
What are the key properties of 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone?
1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone has a molecular weight of 770.89 g/mol, XLogP of 8.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(piperidin-4-ylmethoxy)-2-pyridinyl]phenyl]ethanone;1-[4-[5-[[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanone is sourced from PubChem (CID 90018265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).