(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C18H20F3N3O4S — CID 25161794

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3N3O4S/c1-3-14-16(12(2)28-22-14)17(25)23-8-10-24(11-9-23)29(26,27)15-7-5-4-6-13(15)18(19,20)21/h4-7H,3,8-11H2,1-2H3
InChIKeyWKSDRNVVTSKLPX-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.71
Rot. Bonds4

About (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 25161794) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID25161794
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3N3O4S/c1-3-14-16(12(2)28-22-14)17(25)23-8-10-24(11-9-23)29(26,27)15-7-5-4-6-13(15)18(19,20)21/h4-7H,3,8-11H2,1-2H3
InChIKeyWKSDRNVVTSKLPX-UHFFFAOYSA-N
XLogP2.71
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 25161794) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is WKSDRNVVTSKLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-3-14-16(12(2)28-22-14)17(25)23-8-10-24(11-9-23)29(26,27)15-7-5-4-6-13(15)18(19,20)21/h4-7H,3,8-11H2,1-2H3.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 431.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 25161794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).