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

C22H24F3NO2 — CID 4241880

IUPAC1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C22H24F3NO2/c1-14-3-8-19(15(2)13-14)20(26-11-9-17(10-12-26)21(27)28)16-4-6-18(7-5-16)22(23,24)25/h3-8,13,17,20H,9-12H2,1-2H3,(H,27,28)
InChIKeyLIFKIWUBGVHLBA-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.21
Rot. Bonds4

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

1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 4241880) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID4241880
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C22H24F3NO2/c1-14-3-8-19(15(2)13-14)20(26-11-9-17(10-12-26)21(27)28)16-4-6-18(7-5-16)22(23,24)25/h3-8,13,17,20H,9-12H2,1-2H3,(H,27,28)
InChIKeyLIFKIWUBGVHLBA-UHFFFAOYSA-N
XLogP5.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3514597
1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241872
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4653143
1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 5036000
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3890618
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 4241880) is 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is Cc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCC(C(=O)O)CC2)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is LIFKIWUBGVHLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-14-3-8-19(15(2)13-14)20(26-11-9-17(10-12-26)21(27)28)16-4-6-18(7-5-16)22(23,24)25/h3-8,13,17,20H,9-12H2,1-2H3,(H,27,28).
What are the key properties of 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4241880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).