6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid

C15H18F3NO2S — CID 122084119

IUPAC6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2S/c1-10-2-5-12(14(20)21)9-19(10)8-11-3-6-13(7-4-11)22-15(16,17)18/h3-4,6-7,10,12H,2,5,8-9H2,1H3,(H,20,21)
InChIKeyQKJMMGQMAIEYNQ-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.98
Rot. Bonds4

About 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid

6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 122084119) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID122084119
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2S/c1-10-2-5-12(14(20)21)9-19(10)8-11-3-6-13(7-4-11)22-15(16,17)18/h3-4,6-7,10,12H,2,5,8-9H2,1H3,(H,20,21)
InChIKeyQKJMMGQMAIEYNQ-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124354
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084199
6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124583
4-[2,6-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69448379
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124337
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122124445

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 122084119) is 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is QKJMMGQMAIEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-10-2-5-12(14(20)21)9-19(10)8-11-3-6-13(7-4-11)22-15(16,17)18/h3-4,6-7,10,12H,2,5,8-9H2,1H3,(H,20,21).
What are the key properties of 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid?
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122084119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).