3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid

C16H20F3NO4 — CID 166175507

IUPAC3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H20F3NO4/c1-23-14-9-11(15(21)22)4-5-13(14)24-8-7-20-6-2-3-12(10-20)16(17,18)19/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,21,22)
InChIKeyUYZKRURVGZZRSF-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.05
Rot. Bonds6

About 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid

3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 166175507) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid
PubChem CID166175507
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H20F3NO4/c1-23-14-9-11(15(21)22)4-5-13(14)24-8-7-20-6-2-3-12(10-20)16(17,18)19/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,21,22)
InChIKeyUYZKRURVGZZRSF-UHFFFAOYSA-N
XLogP3.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
CID 166176353
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 170458985
3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile
CID 70427262
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
CID 2977850
(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20990461
2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
1-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379476

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid (CID 166175507) is 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid is COc1cc(C(=O)O)ccc1OCCN1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is UYZKRURVGZZRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-23-14-9-11(15(21)22)4-5-13(14)24-8-7-20-6-2-3-12(10-20)16(17,18)19/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,21,22).
What are the key properties of 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid?
3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 166175507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).