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

C16H20F3N5O3S — CID 122267900

IUPAC2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCCn1cc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)nc1C
InChIInChI=1S/C16H20F3N5O3S/c1-3-23-10-14(21-11(23)2)28(25,26)24-8-4-5-12(9-24)27-15-20-7-6-13(22-15)16(17,18)19/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyUXAPOWBNXRTRDR-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.25
Rot. Bonds5

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

2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (PubChem CID 122267900) has the molecular formula C16H20F3N5O3S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
PubChem CID122267900
Molecular FormulaC16H20F3N5O3S
Molecular Weight419.43 g/mol
Exact Mass419.12
IUPAC Name2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCCn1cc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)nc1C
InChIInChI=1S/C16H20F3N5O3S/c1-3-23-10-14(21-11(23)2)28(25,26)24-8-4-5-12(9-24)27-15-20-7-6-13(22-15)16(17,18)19/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyUXAPOWBNXRTRDR-UHFFFAOYSA-N
XLogP2.25
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 91631574
CID 91631574
CID 95824699
CID 95824699
CID 119102241
CID 119102241
CID 119100778
CID 119100778
CID 122258684
CID 122258684
CID 122258706
CID 122258706
CID 122267258
CID 122267258
CID 122267273
CID 122267273
CID 122267870
CID 122267870
CID 122267888
CID 122267888
CID 122267894
CID 122267894
CID 122267915
CID 122267915

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (CID 122267900) is 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is CCn1cc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)nc1C.
What is the InChIKey of 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The InChIKey is UXAPOWBNXRTRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O3S/c1-3-23-10-14(21-11(23)2)28(25,26)24-8-4-5-12(9-24)27-15-20-7-6-13(22-15)16(17,18)19/h6-7,10,12H,3-5,8-9H2,1-2H3.
What are the key properties of 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine has a molecular weight of 419.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122267900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).