4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine

C12H16F3N3O2S — CID 138533620

IUPAC4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCCS(=O)(=O)C1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C12H16F3N3O2S/c1-2-21(19,20)9-3-5-18(6-4-9)11-7-10(12(13,14)15)16-8-17-11/h7-9H,2-6H2,1H3
InChIKeyLEAGKYHSMZEGHL-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.90
Rot. Bonds3

About 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine

4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 138533620) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID138533620
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCCS(=O)(=O)C1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C12H16F3N3O2S/c1-2-21(19,20)9-3-5-18(6-4-9)11-7-10(12(13,14)15)16-8-17-11/h7-9H,2-6H2,1H3
InChIKeyLEAGKYHSMZEGHL-UHFFFAOYSA-N
XLogP1.90
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine (CID 138533620) is 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine is CCS(=O)(=O)C1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is LEAGKYHSMZEGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-2-21(19,20)9-3-5-18(6-4-9)11-7-10(12(13,14)15)16-8-17-11/h7-9H,2-6H2,1H3.
What are the key properties of 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 323.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 138533620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).