1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C22H24F3NO4 — CID 3579365

IUPAC1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C22H24F3NO4/c1-29-16-10-11-17(19(13-16)30-2)20(26-12-4-3-5-18(26)21(27)28)14-6-8-15(9-7-14)22(23,24)25/h6-11,13,18,20H,3-5,12H2,1-2H3,(H,27,28)
InChIKeyUPPXTZKUGKNYMD-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.75
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 3579365) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID3579365
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C22H24F3NO4/c1-29-16-10-11-17(19(13-16)30-2)20(26-12-4-3-5-18(26)21(27)28)14-6-8-15(9-7-14)22(23,24)25/h6-11,13,18,20H,3-5,12H2,1-2H3,(H,27,28)
InChIKeyUPPXTZKUGKNYMD-UHFFFAOYSA-N
XLogP4.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3933710
1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4263028
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
1-[(3-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4587330
1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5001366
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4679089
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 3579365) is 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCCCC2C(=O)O)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is UPPXTZKUGKNYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-29-16-10-11-17(19(13-16)30-2)20(26-12-4-3-5-18(26)21(27)28)14-6-8-15(9-7-14)22(23,24)25/h6-11,13,18,20H,3-5,12H2,1-2H3,(H,27,28).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3579365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).