(2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid

C11H14F3N3O4S — CID 166266322

IUPAC(2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)[C@@H]2C(=O)O)c1
InChIInChI=1S/C11H14F3N3O4S/c1-16-5-8(15-6-16)22(20,21)17-4-2-3-7(11(12,13)14)9(17)10(18)19/h5-7,9H,2-4H2,1H3,(H,18,19)/t7-,9+/m0/s1
InChIKeyWMGKLFPXIOUEFA-IONNQARKSA-N
MW341.31 g/mol
LogP0.84
Rot. Bonds3

About (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid

(2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid (PubChem CID 166266322) has the molecular formula C11H14F3N3O4S and a molecular weight of 341.31 g/mol. Its IUPAC name is (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid
PubChem CID166266322
Molecular FormulaC11H14F3N3O4S
Molecular Weight341.31 g/mol
Exact Mass341.07
IUPAC Name(2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)[C@@H]2C(=O)O)c1
InChIInChI=1S/C11H14F3N3O4S/c1-16-5-8(15-6-16)22(20,21)17-4-2-3-7(11(12,13)14)9(17)10(18)19/h5-7,9H,2-4H2,1H3,(H,18,19)/t7-,9+/m0/s1
InChIKeyWMGKLFPXIOUEFA-IONNQARKSA-N
XLogP0.84
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid (CID 166266322) is (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid is Cn1cnc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid?
The InChIKey is WMGKLFPXIOUEFA-IONNQARKSA-N. The full InChI is InChI=1S/C11H14F3N3O4S/c1-16-5-8(15-6-16)22(20,21)17-4-2-3-7(11(12,13)14)9(17)10(18)19/h5-7,9H,2-4H2,1H3,(H,18,19)/t7-,9+/m0/s1.
What are the key properties of (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid?
(2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid has a molecular weight of 341.31 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 166266322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).