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

C14H16F3N5O3S — CID 122267870

IUPAC2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCn1cnc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C14H16F3N5O3S/c1-21-8-12(19-9-21)26(23,24)22-6-2-3-10(7-22)25-13-18-5-4-11(20-13)14(15,16)17/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyOEXOEBRVGMYZAF-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.46
Rot. Bonds4

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

2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (PubChem CID 122267870) has the molecular formula C14H16F3N5O3S and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
PubChem CID122267870
Molecular FormulaC14H16F3N5O3S
Molecular Weight391.38 g/mol
Exact Mass391.09
IUPAC Name2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCn1cnc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C14H16F3N5O3S/c1-21-8-12(19-9-21)26(23,24)22-6-2-3-10(7-22)25-13-18-5-4-11(20-13)14(15,16)17/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyOEXOEBRVGMYZAF-UHFFFAOYSA-N
XLogP1.46
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (CID 122267870) is 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is Cn1cnc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The InChIKey is OEXOEBRVGMYZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3S/c1-21-8-12(19-9-21)26(23,24)22-6-2-3-10(7-22)25-13-18-5-4-11(20-13)14(15,16)17/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine has a molecular weight of 391.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122267870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).