3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide

C12H19F3N4O2S — CID 96514092

IUPAC3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCN1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H19F3N4O2S/c13-12(14,15)11-7-10(17-18-11)9-3-1-4-19(8-9)5-2-6-22(16,20)21/h7,9H,1-6,8H2,(H,17,18)(H2,16,20,21)/t9-/m1/s1
InChIKeyVKGMHYVIBLPUOK-SECBINFHSA-N
MW340.37 g/mol
LogP1.29
Rot. Bonds5

About 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide

3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide (PubChem CID 96514092) has the molecular formula C12H19F3N4O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide
PubChem CID96514092
Molecular FormulaC12H19F3N4O2S
Molecular Weight340.37 g/mol
Exact Mass340.12
IUPAC Name3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCN1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H19F3N4O2S/c13-12(14,15)11-7-10(17-18-11)9-3-1-4-19(8-9)5-2-6-22(16,20)21/h7,9H,1-6,8H2,(H,17,18)(H2,16,20,21)/t9-/m1/s1
InChIKeyVKGMHYVIBLPUOK-SECBINFHSA-N
XLogP1.29
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide?
The IUPAC name of 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide (CID 96514092) is 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide?
The canonical SMILES for 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide is NS(=O)(=O)CCCN1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide?
The InChIKey is VKGMHYVIBLPUOK-SECBINFHSA-N. The full InChI is InChI=1S/C12H19F3N4O2S/c13-12(14,15)11-7-10(17-18-11)9-3-1-4-19(8-9)5-2-6-22(16,20)21/h7,9H,1-6,8H2,(H,17,18)(H2,16,20,21)/t9-/m1/s1.
What are the key properties of 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide?
3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide has a molecular weight of 340.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 96514092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).