4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid

C14H16F3NO4S — CID 67054680

IUPAC4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C14H16F3NO4S/c1-13(5-7-18(8-6-13)12(19)20)23(21,22)11-4-2-3-10(9-11)14(15,16)17/h2-4,9H,5-8H2,1H3,(H,19,20)
InChIKeyCIYOUBASNZUQOJ-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.01
Rot. Bonds2

About 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid

4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid (PubChem CID 67054680) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
PubChem CID67054680
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C14H16F3NO4S/c1-13(5-7-18(8-6-13)12(19)20)23(21,22)11-4-2-3-10(9-11)14(15,16)17/h2-4,9H,5-8H2,1H3,(H,19,20)
InChIKeyCIYOUBASNZUQOJ-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid (CID 67054680) is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid?
The InChIKey is CIYOUBASNZUQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-13(5-7-18(8-6-13)12(19)20)23(21,22)11-4-2-3-10(9-11)14(15,16)17/h2-4,9H,5-8H2,1H3,(H,19,20).
What are the key properties of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid?
4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67054680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).