1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone

C21H27F3N2O3 — CID 55950590

IUPAC1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
SMILESCC1CCN(C(=O)C2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C21H27F3N2O3/c1-15-6-10-26(11-7-15)20(28)16-8-12-25(13-9-16)19(27)14-29-18-5-3-2-4-17(18)21(22,23)24/h2-5,15-16H,6-14H2,1H3
InChIKeyIGGANCPBOAUGIU-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone

1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone (PubChem CID 55950590) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
PubChem CID55950590
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
SMILESCC1CCN(C(=O)C2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C21H27F3N2O3/c1-15-6-10-26(11-7-15)20(28)16-8-12-25(13-9-16)19(27)14-29-18-5-3-2-4-17(18)21(22,23)24/h2-5,15-16H,6-14H2,1H3
InChIKeyIGGANCPBOAUGIU-UHFFFAOYSA-N
XLogP3.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
1-[3-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119493476
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 95607032
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 60579640
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108534050
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone (CID 55950590) is 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone is CC1CCN(C(=O)C2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is IGGANCPBOAUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-15-6-10-26(11-7-15)20(28)16-8-12-25(13-9-16)19(27)14-29-18-5-3-2-4-17(18)21(22,23)24/h2-5,15-16H,6-14H2,1H3.
What are the key properties of 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone?
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 412.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 55950590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).