N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine

C12H17F3N4O2S — CID 36721945

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H17F3N4O2S/c1-2-22(20,21)19-7-4-9(5-8-19)17-11-16-6-3-10(18-11)12(13,14)15/h3,6,9H,2,4-5,7-8H2,1H3,(H,16,17,18)
InChIKeyDGEIZBRFBYPBFX-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.72
Rot. Bonds4

About N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 36721945) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID36721945
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H17F3N4O2S/c1-2-22(20,21)19-7-4-9(5-8-19)17-11-16-6-3-10(18-11)12(13,14)15/h3,6,9H,2,4-5,7-8H2,1H3,(H,16,17,18)
InChIKeyDGEIZBRFBYPBFX-UHFFFAOYSA-N
XLogP1.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 36721945) is N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine is CCS(=O)(=O)N1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DGEIZBRFBYPBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-2-22(20,21)19-7-4-9(5-8-19)17-11-16-6-3-10(18-11)12(13,14)15/h3,6,9H,2,4-5,7-8H2,1H3,(H,16,17,18).
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 338.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 36721945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).