methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate

C17H22F3NO3 — CID 170758902

IUPACmethyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-16(2,15(22)23-3)24-14-5-4-12(10-13(14)17(18,19)20)11-6-8-21-9-7-11/h4-5,10-11,21H,6-9H2,1-3H3
InChIKeyCUJQTBFDIDBCTI-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.50
Rot. Bonds4

About methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate

methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate (PubChem CID 170758902) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate
PubChem CID170758902
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Namemethyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-16(2,15(22)23-3)24-14-5-4-12(10-13(14)17(18,19)20)11-6-8-21-9-7-11/h4-5,10-11,21H,6-9H2,1-3H3
InChIKeyCUJQTBFDIDBCTI-UHFFFAOYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate
CID 170758523
3-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 84705043
2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane
CID 170758480
4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine
CID 16679514
N-(2-methoxyethyl)-5-piperidin-4-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 171393402
2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane
CID 175706581
4-piperidin-4-yl-N-propan-2-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 166001167
N-(2-methylpropyl)-5-piperidin-4-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 171393396
N-(cyclopropylmethyl)-5-piperidin-4-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 171393398
methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
CID 155804257
N-cyclopentyl-4-piperidin-4-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 166001185
4-cyclopropyl-N-methyl-2-(trifluoromethyl)benzamide
CID 170260526

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate (CID 170758902) is methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate is COC(=O)C(C)(C)Oc1ccc(C2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is CUJQTBFDIDBCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-16(2,15(22)23-3)24-14-5-4-12(10-13(14)17(18,19)20)11-6-8-21-9-7-11/h4-5,10-11,21H,6-9H2,1-3H3.
What are the key properties of methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate?
methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 345.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 170758902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).