4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid

C12H16F3N3O4S — CID 122424257

IUPAC4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)F)cc1S(=O)(=O)C(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H16F3N3O4S/c1-17-9(6-8(16-17)10(13)14)23(21,22)11(15)7-2-4-18(5-3-7)12(19)20/h6-7,10-11H,2-5H2,1H3,(H,19,20)
InChIKeyJEGHUYIYXQPVOZ-UHFFFAOYSA-N
MW355.34 g/mol
LogP1.82
Rot. Bonds4

About 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid

4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid (PubChem CID 122424257) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid
PubChem CID122424257
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Name4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)F)cc1S(=O)(=O)C(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H16F3N3O4S/c1-17-9(6-8(16-17)10(13)14)23(21,22)11(15)7-2-4-18(5-3-7)12(19)20/h6-7,10-11H,2-5H2,1H3,(H,19,20)
InChIKeyJEGHUYIYXQPVOZ-UHFFFAOYSA-N
XLogP1.82
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid (CID 122424257) is 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid is Cn1nc(C(F)F)cc1S(=O)(=O)C(F)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid?
The InChIKey is JEGHUYIYXQPVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4S/c1-17-9(6-8(16-17)10(13)14)23(21,22)11(15)7-2-4-18(5-3-7)12(19)20/h6-7,10-11H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid?
4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid has a molecular weight of 355.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).