4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid

C23H24F3NO3 — CID 22240979

IUPAC4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C23H24F3NO3/c24-23(25,26)19-9-6-17(7-10-19)8-11-20(28)27-14-12-22(13-15-27,21(29)30)16-18-4-2-1-3-5-18/h1-7,9-10H,8,11-16H2,(H,29,30)
InChIKeyYAOCLWHVIUBPNQ-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.57
Rot. Bonds6

About 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid

4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 22240979) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
PubChem CID22240979
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C23H24F3NO3/c24-23(25,26)19-9-6-17(7-10-19)8-11-20(28)27-14-12-22(13-15-27,21(29)30)16-18-4-2-1-3-5-18/h1-7,9-10H,8,11-16H2,(H,29,30)
InChIKeyYAOCLWHVIUBPNQ-UHFFFAOYSA-N
XLogP4.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-fluorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 22240726
4-benzyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 22241020
4-benzyl-1-(3-phenylpropanoyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 23600561
1-(4-hydroxypiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 111108326
4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
CID 62906139
4-benzyl-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 122657647
4-benzyl-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600629
4-benzyl-N-[2-(3,4-dichlorophenyl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600576
1'-[3-[4-(trifluoromethyl)phenyl]propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586180
1-benzylcyclopropane-1-carboxylic acid
CID 562561
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 135115264
N-methyl-1-(3-phenylpropanoyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805527

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid (CID 22240979) is 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid is O=C(CCc1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is YAOCLWHVIUBPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3/c24-23(25,26)19-9-6-17(7-10-19)8-11-20(28)27-14-12-22(13-15-27,21(29)30)16-18-4-2-1-3-5-18/h1-7,9-10H,8,11-16H2,(H,29,30).
What are the key properties of 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid?
4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22240979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).