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

C24H24F3N3O5S — CID 4854246

IUPAC[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H24F3N3O5S/c1-16-19(17(2)35-28-16)15-34-21-9-5-3-7-18(21)23(31)29-11-13-30(14-12-29)36(32,33)22-10-6-4-8-20(22)24(25,26)27/h3-10H,11-15H2,1-2H3
InChIKeyJUQVILZCZFBLGD-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.04
Rot. Bonds6

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

[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 4854246) has the molecular formula C24H24F3N3O5S and a molecular weight of 523.53 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID4854246
Molecular FormulaC24H24F3N3O5S
Molecular Weight523.53 g/mol
Exact Mass523.14
IUPAC Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H24F3N3O5S/c1-16-19(17(2)35-28-16)15-34-21-9-5-3-7-18(21)23(31)29-11-13-30(14-12-29)36(32,33)22-10-6-4-8-20(22)24(25,26)27/h3-10H,11-15H2,1-2H3
InChIKeyJUQVILZCZFBLGD-UHFFFAOYSA-N
XLogP4.04
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 4854246) is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is JUQVILZCZFBLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5S/c1-16-19(17(2)35-28-16)15-34-21-9-5-3-7-18(21)23(31)29-11-13-30(14-12-29)36(32,33)22-10-6-4-8-20(22)24(25,26)27/h3-10H,11-15H2,1-2H3.
What are the key properties of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 523.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 4854246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).