1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid

C17H20F3NO3 — CID 119167631

IUPAC1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H20F3NO3/c1-11(9-12-4-6-14(7-5-12)17(18,19)20)15(22)21-8-2-3-13(10-21)16(23)24/h4-7,11,13H,2-3,8-10H2,1H3,(H,23,24)
InChIKeyAQALMAFYORPUJK-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.21
Rot. Bonds4

About 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid

1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid (PubChem CID 119167631) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
PubChem CID119167631
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H20F3NO3/c1-11(9-12-4-6-14(7-5-12)17(18,19)20)15(22)21-8-2-3-13(10-21)16(23)24/h4-7,11,13H,2-3,8-10H2,1H3,(H,23,24)
InChIKeyAQALMAFYORPUJK-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Skf 89976
CID 92409
methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
CID 10377864
methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
CID 10802241
2-[(4-tert-Butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
CID 139597728
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
CID 6604015
(R)-1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid
CID 9797818
Ethyl 1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 2905874
Ethyl 1-(3-phenylbutanoyl)-3-piperidinecarboxylate
CID 2914344
Ethyl 1-[(4-methylphenyl)acetyl]-3-piperidinecarboxylate
CID 2940373
4-(4-Ethyl-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester
CID 44273284
(R,E)-1-(4-(2-fluorophenyl)-4-o-tolylbut-3-enyl)piperidine-3-carboxylic acid
CID 50941729
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53318587

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid (CID 119167631) is 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid is CC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is AQALMAFYORPUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-11(9-12-4-6-14(7-5-12)17(18,19)20)15(22)21-8-2-3-13(10-21)16(23)24/h4-7,11,13H,2-3,8-10H2,1H3,(H,23,24).
What are the key properties of 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid?
1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).