1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid

C13H20F3NO4S — CID 122070168

IUPAC1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO4S/c14-13(15,16)9-4-6-10(7-5-9)22(20,21)17-8-2-1-3-11(17)12(18)19/h9-11H,1-8H2,(H,18,19)
InChIKeyLKBOCMZUGSPJPS-UHFFFAOYSA-N
MW343.37 g/mol
LogP2.38
Rot. Bonds3

About 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid

1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 122070168) has the molecular formula C13H20F3NO4S and a molecular weight of 343.37 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID122070168
Molecular FormulaC13H20F3NO4S
Molecular Weight343.37 g/mol
Exact Mass343.11
IUPAC Name1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO4S/c14-13(15,16)9-4-6-10(7-5-9)22(20,21)17-8-2-1-3-11(17)12(18)19/h9-11H,1-8H2,(H,18,19)
InChIKeyLKBOCMZUGSPJPS-UHFFFAOYSA-N
XLogP2.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid (CID 122070168) is 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is LKBOCMZUGSPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4S/c14-13(15,16)9-4-6-10(7-5-9)22(20,21)17-8-2-1-3-11(17)12(18)19/h9-11H,1-8H2,(H,18,19).
What are the key properties of 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid?
1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 343.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 122070168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).