3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

C21H22F3NO4 — CID 22128409

IUPAC3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCOc1ccc(COC2CN(C(=O)O)CCC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F3NO4/c1-28-17-7-5-14(6-8-17)13-29-19-12-25(20(26)27)10-9-18(19)15-3-2-4-16(11-15)21(22,23)24/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,26,27)
InChIKeyINILRAWAHXWHPH-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.77
Rot. Bonds5

About 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 22128409) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID22128409
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCOc1ccc(COC2CN(C(=O)O)CCC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F3NO4/c1-28-17-7-5-14(6-8-17)13-29-19-12-25(20(26)27)10-9-18(19)15-3-2-4-16(11-15)21(22,23)24/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,26,27)
InChIKeyINILRAWAHXWHPH-UHFFFAOYSA-N
XLogP4.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 22128409) is 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is COc1ccc(COC2CN(C(=O)O)CCC2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is INILRAWAHXWHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-28-17-7-5-14(6-8-17)13-29-19-12-25(20(26)27)10-9-18(19)15-3-2-4-16(11-15)21(22,23)24/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 409.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).