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

C16H18F3N3O3S — CID 3770077

IUPAC3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3N3O3S/c1-11-15(12(2)25-20-11)26(23,24)22-8-6-21(7-9-22)14-5-3-4-13(10-14)16(17,18)19/h3-5,10H,6-9H2,1-2H3
InChIKeyORWXPTLVWCCDKM-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.82
Rot. Bonds3

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

3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 3770077) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole
PubChem CID3770077
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Name3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3N3O3S/c1-11-15(12(2)25-20-11)26(23,24)22-8-6-21(7-9-22)14-5-3-4-13(10-14)16(17,18)19/h3-5,10H,6-9H2,1-2H3
InChIKeyORWXPTLVWCCDKM-UHFFFAOYSA-N
XLogP2.82
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole (CID 3770077) is 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is ORWXPTLVWCCDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3S/c1-11-15(12(2)25-20-11)26(23,24)22-8-6-21(7-9-22)14-5-3-4-13(10-14)16(17,18)19/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 389.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 3770077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).