3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole

C17H20F3N3O3S — CID 49429640

IUPAC3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N3O3S/c1-12-14(13(2)26-21-12)11-22-7-9-23(10-8-22)15-5-3-4-6-16(15)27(24,25)17(18,19)20/h3-6H,7-11H2,1-2H3
InChIKeyXUYFKZXCDFKFKK-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.91
Rot. Bonds4

About 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 49429640) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID49429640
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N3O3S/c1-12-14(13(2)26-21-12)11-22-7-9-23(10-8-22)15-5-3-4-6-16(15)27(24,25)17(18,19)20/h3-6H,7-11H2,1-2H3
InChIKeyXUYFKZXCDFKFKK-UHFFFAOYSA-N
XLogP2.91
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole (CID 49429640) is 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole is Cc1noc(C)c1CN1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is XUYFKZXCDFKFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-12-14(13(2)26-21-12)11-22-7-9-23(10-8-22)15-5-3-4-6-16(15)27(24,25)17(18,19)20/h3-6H,7-11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 403.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-[2-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 49429640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).