3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide

C13H19F3N4O3S — CID 136962423

IUPAC3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide
SMILESCc1cc(=O)[nH]c(N2CCC(NS(=O)(=O)CCC(F)(F)F)CC2)n1
InChIInChI=1S/C13H19F3N4O3S/c1-9-8-11(21)18-12(17-9)20-5-2-10(3-6-20)19-24(22,23)7-4-13(14,15)16/h8,10,19H,2-7H2,1H3,(H,17,18,21)
InChIKeyPYPNFYRIUUJTGD-UHFFFAOYSA-N
MW368.38 g/mol
LogP0.92
Rot. Bonds5

About 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide

3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide (PubChem CID 136962423) has the molecular formula C13H19F3N4O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide
PubChem CID136962423
Molecular FormulaC13H19F3N4O3S
Molecular Weight368.38 g/mol
Exact Mass368.11
IUPAC Name3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide
SMILESCc1cc(=O)[nH]c(N2CCC(NS(=O)(=O)CCC(F)(F)F)CC2)n1
InChIInChI=1S/C13H19F3N4O3S/c1-9-8-11(21)18-12(17-9)20-5-2-10(3-6-20)19-24(22,23)7-4-13(14,15)16/h8,10,19H,2-7H2,1H3,(H,17,18,21)
InChIKeyPYPNFYRIUUJTGD-UHFFFAOYSA-N
XLogP0.92
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide (CID 136962423) is 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide is Cc1cc(=O)[nH]c(N2CCC(NS(=O)(=O)CCC(F)(F)F)CC2)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is PYPNFYRIUUJTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O3S/c1-9-8-11(21)18-12(17-9)20-5-2-10(3-6-20)19-24(22,23)7-4-13(14,15)16/h8,10,19H,2-7H2,1H3,(H,17,18,21).
What are the key properties of 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 368.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 136962423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).