2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine

C17H22F3N5O3S — CID 139029341

IUPAC2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCC(C)c1nc(S(=O)(=O)N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cn1C
InChIInChI=1S/C17H22F3N5O3S/c1-11(2)15-23-14(10-24(15)3)29(26,27)25-8-5-12(6-9-25)28-16-21-7-4-13(22-16)17(18,19)20/h4,7,10-12H,5-6,8-9H2,1-3H3
InChIKeyAPIYOKIYLUSOEJ-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.58
Rot. Bonds5

About 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine

2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine (PubChem CID 139029341) has the molecular formula C17H22F3N5O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine
PubChem CID139029341
Molecular FormulaC17H22F3N5O3S
Molecular Weight433.46 g/mol
Exact Mass433.14
IUPAC Name2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCC(C)c1nc(S(=O)(=O)N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cn1C
InChIInChI=1S/C17H22F3N5O3S/c1-11(2)15-23-14(10-24(15)3)29(26,27)25-8-5-12(6-9-25)28-16-21-7-4-13(22-16)17(18,19)20/h4,7,10-12H,5-6,8-9H2,1-3H3
InChIKeyAPIYOKIYLUSOEJ-UHFFFAOYSA-N
XLogP2.58
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine (CID 139029341) is 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine is CC(C)c1nc(S(=O)(=O)N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cn1C.
What is the InChIKey of 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine?
The InChIKey is APIYOKIYLUSOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O3S/c1-11(2)15-23-14(10-24(15)3)29(26,27)25-8-5-12(6-9-25)28-16-21-7-4-13(22-16)17(18,19)20/h4,7,10-12H,5-6,8-9H2,1-3H3.
What are the key properties of 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine?
2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine has a molecular weight of 433.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 139029341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).