2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine

C15H18F3N5O3S — CID 122267894

IUPAC2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCc1nc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cn1C
InChIInChI=1S/C15H18F3N5O3S/c1-10-20-13(9-22(10)2)27(24,25)23-7-3-4-11(8-23)26-14-19-6-5-12(21-14)15(16,17)18/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyKCGQUDMFJKXBAL-UHFFFAOYSA-N
MW405.40 g/mol
LogP1.77
Rot. Bonds4

About 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine

2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (PubChem CID 122267894) has the molecular formula C15H18F3N5O3S and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
PubChem CID122267894
Molecular FormulaC15H18F3N5O3S
Molecular Weight405.40 g/mol
Exact Mass405.11
IUPAC Name2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCc1nc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cn1C
InChIInChI=1S/C15H18F3N5O3S/c1-10-20-13(9-22(10)2)27(24,25)23-7-3-4-11(8-23)26-14-19-6-5-12(21-14)15(16,17)18/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyKCGQUDMFJKXBAL-UHFFFAOYSA-N
XLogP1.77
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (CID 122267894) is 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is Cc1nc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)cn1C.
What is the InChIKey of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The InChIKey is KCGQUDMFJKXBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3S/c1-10-20-13(9-22(10)2)27(24,25)23-7-3-4-11(8-23)26-14-19-6-5-12(21-14)15(16,17)18/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine has a molecular weight of 405.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122267894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).