2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane

C20H28F3NO4 — CID 170758480

IUPAC2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane
SMILESCC.CC(=O)N1CCC(c2ccc(OC(C)(C)C(=O)O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F3NO4.C2H6/c1-11(23)22-8-6-12(7-9-22)13-4-5-15(14(10-13)18(19,20)21)26-17(2,3)16(24)25;1-2/h4-5,10,12H,6-9H2,1-3H3,(H,24,25);1-2H3
InChIKeyOLLTZHMMOVQRBB-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.70
Rot. Bonds4

About 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane

2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane (PubChem CID 170758480) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane.

Molecular Properties

Compound Name2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane
PubChem CID170758480
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane
SMILESCC.CC(=O)N1CCC(c2ccc(OC(C)(C)C(=O)O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F3NO4.C2H6/c1-11(23)22-8-6-12(7-9-22)13-4-5-15(14(10-13)18(19,20)21)26-17(2,3)16(24)25;1-2/h4-5,10,12H,6-9H2,1-3H3,(H,24,25);1-2H3
InChIKeyOLLTZHMMOVQRBB-UHFFFAOYSA-N
XLogP4.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane with MolForge

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Related Compounds

methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate
CID 170758902
1-[3-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 166143876
1-[4-[4-amino-2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 165404119
2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 166071261
2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167645136
4-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]piperidine-2,6-dione
CID 167463319
2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid
CID 145439765
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10028650
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 166078752
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane?
The IUPAC name of 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane (CID 170758480) is 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane.
What is the SMILES notation for 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane?
The canonical SMILES for 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane is CC.CC(=O)N1CCC(c2ccc(OC(C)(C)C(=O)O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane?
The InChIKey is OLLTZHMMOVQRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4.C2H6/c1-11(23)22-8-6-12(7-9-22)13-4-5-15(14(10-13)18(19,20)21)26-17(2,3)16(24)25;1-2/h4-5,10,12H,6-9H2,1-3H3,(H,24,25);1-2H3.
What are the key properties of 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane?
2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane has a molecular weight of 403.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane is sourced from PubChem (CID 170758480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).