(2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid

C12H16F3N3O4S — CID 122104733

IUPAC(2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O4S/c1-7-8(11(19)20)4-3-5-18(7)23(21,22)9-6-17(2)16-10(9)12(13,14)15/h6-8H,3-5H2,1-2H3,(H,19,20)/t7-,8-/m1/s1
InChIKeyHXUVGAVXQJPQOR-HTQZYQBOSA-N
MW355.34 g/mol
LogP1.31
Rot. Bonds3

About (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 122104733) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid
PubChem CID122104733
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Name(2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O4S/c1-7-8(11(19)20)4-3-5-18(7)23(21,22)9-6-17(2)16-10(9)12(13,14)15/h6-8H,3-5H2,1-2H3,(H,19,20)/t7-,8-/m1/s1
InChIKeyHXUVGAVXQJPQOR-HTQZYQBOSA-N
XLogP1.31
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid (CID 122104733) is (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is HXUVGAVXQJPQOR-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H16F3N3O4S/c1-7-8(11(19)20)4-3-5-18(7)23(21,22)9-6-17(2)16-10(9)12(13,14)15/h6-8H,3-5H2,1-2H3,(H,19,20)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 355.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).