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

C19H19F3N6O4S — CID 43073089

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)CC1
InChIInChI=1S/C19H19F3N6O4S/c1-12-17(13(2)32-24-12)33(30,31)27-9-7-26(8-10-27)18(29)15-11-28(25-23-15)16-6-4-3-5-14(16)19(20,21)22/h3-6,11H,7-10H2,1-2H3
InChIKeyZTVUZXUJJGPCET-UHFFFAOYSA-N
MW484.46 g/mol
LogP2.04
Rot. Bonds4

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

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone (PubChem CID 43073089) has the molecular formula C19H19F3N6O4S and a molecular weight of 484.46 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
PubChem CID43073089
Molecular FormulaC19H19F3N6O4S
Molecular Weight484.46 g/mol
Exact Mass484.11
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)CC1
InChIInChI=1S/C19H19F3N6O4S/c1-12-17(13(2)32-24-12)33(30,31)27-9-7-26(8-10-27)18(29)15-11-28(25-23-15)16-6-4-3-5-14(16)19(20,21)22/h3-6,11H,7-10H2,1-2H3
InChIKeyZTVUZXUJJGPCET-UHFFFAOYSA-N
XLogP2.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone (CID 43073089) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
The InChIKey is ZTVUZXUJJGPCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4S/c1-12-17(13(2)32-24-12)33(30,31)27-9-7-26(8-10-27)18(29)15-11-28(25-23-15)16-6-4-3-5-14(16)19(20,21)22/h3-6,11H,7-10H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone has a molecular weight of 484.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone is sourced from PubChem (CID 43073089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).