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

C14H17F3N2O4S — CID 18448491

IUPAC3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid
SMILESCc1ccc(C2CCCN(C(=O)O)C2)cc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4S/c1-9-4-5-10(11-3-2-6-19(8-11)13(20)21)7-12(9)18-24(22,23)14(15,16)17/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyOILIDGYTALBPOJ-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.11
Rot. Bonds3

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

3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid (PubChem CID 18448491) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid
PubChem CID18448491
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid
SMILESCc1ccc(C2CCCN(C(=O)O)C2)cc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4S/c1-9-4-5-10(11-3-2-6-19(8-11)13(20)21)7-12(9)18-24(22,23)14(15,16)17/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyOILIDGYTALBPOJ-UHFFFAOYSA-N
XLogP3.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 166143876
3-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxylic acid
CID 175474650
3-(4-carboxy-3-fluorophenyl)piperidine-1-carboxylic acid
CID 91485111
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]ethanone
CID 166143852
N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13062385
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
(3R)-N-(2-methyl-5-methylsulfonylphenyl)-3-(3-methylphenyl)piperidine-1-carboxamide
CID 125177264
benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate
CID 68884800
4-(3-hydroxy-4-methylphenyl)piperidine-1-carboxylic acid
CID 166759957
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
2-methyl-4-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 68884147

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid (CID 18448491) is 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid is Cc1ccc(C2CCCN(C(=O)O)C2)cc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid?
The InChIKey is OILIDGYTALBPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-9-4-5-10(11-3-2-6-19(8-11)13(20)21)7-12(9)18-24(22,23)14(15,16)17/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,20,21).
What are the key properties of 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid?
3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18448491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).