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

C18H22F3NO3 — CID 122113516

IUPAC6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid
SMILESCC(CC(=O)N1CC(C(=O)O)CCC1C)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-11(14-5-3-4-6-15(14)18(19,20)21)9-16(23)22-10-13(17(24)25)8-7-12(22)2/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)
InChIKeyAOVMCZJWWMBSJP-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.91
Rot. Bonds4

About 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid

6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid (PubChem CID 122113516) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid
PubChem CID122113516
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid
SMILESCC(CC(=O)N1CC(C(=O)O)CCC1C)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-11(14-5-3-4-6-15(14)18(19,20)21)9-16(23)22-10-13(17(24)25)8-7-12(22)2/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)
InChIKeyAOVMCZJWWMBSJP-UHFFFAOYSA-N
XLogP3.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 120951077
(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124596058
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124587837
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
2-[4-[3-[2-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248673
6-methyl-1-[(2R)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122112962
6-methyl-1-(2-methyl-5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122112872
2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid
CID 119211337

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid (CID 122113516) is 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid is CC(CC(=O)N1CC(C(=O)O)CCC1C)c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid?
The InChIKey is AOVMCZJWWMBSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-11(14-5-3-4-6-15(14)18(19,20)21)9-16(23)22-10-13(17(24)25)8-7-12(22)2/h3-6,11-13H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid?
6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).