1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C22H24F3NO3 — CID 3253155

IUPAC1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccccc1C(c1ccccc1C(F)(F)F)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H24F3NO3/c1-2-29-19-12-6-4-10-17(19)20(26-13-7-8-15(14-26)21(27)28)16-9-3-5-11-18(16)22(23,24)25/h3-6,9-12,15,20H,2,7-8,13-14H2,1H3,(H,27,28)
InChIKeyHRGJEUNWGCQTQU-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.99
Rot. Bonds6

About 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3253155) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3253155
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccccc1C(c1ccccc1C(F)(F)F)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H24F3NO3/c1-2-29-19-12-6-4-10-17(19)20(26-13-7-8-15(14-26)21(27)28)16-9-3-5-11-18(16)22(23,24)25/h3-6,9-12,15,20H,2,7-8,13-14H2,1H3,(H,27,28)
InChIKeyHRGJEUNWGCQTQU-UHFFFAOYSA-N
XLogP4.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[pyridin-4-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3388039
1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3935163
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 5238577
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3253155) is 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is CCOc1ccccc1C(c1ccccc1C(F)(F)F)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is HRGJEUNWGCQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-2-29-19-12-6-4-10-17(19)20(26-13-7-8-15(14-26)21(27)28)16-9-3-5-11-18(16)22(23,24)25/h3-6,9-12,15,20H,2,7-8,13-14H2,1H3,(H,27,28).
What are the key properties of 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3253155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).