4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C14H13ClF3N3O3S — CID 53293141

IUPAC4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3O3S/c1-3-10(25-12-13(23)24-20-21(12)2)11(22)19-9-5-4-7(15)6-8(9)14(16,17)18/h4-6,10H,3H2,1-2H3,(H-,19,20,22,23)
InChIKeyDPVJPTKSLLNIOP-UHFFFAOYSA-N
MW395.79 g/mol
LogP2.75
Rot. Bonds5

About 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53293141) has the molecular formula C14H13ClF3N3O3S and a molecular weight of 395.79 g/mol. Its IUPAC name is 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53293141
Molecular FormulaC14H13ClF3N3O3S
Molecular Weight395.79 g/mol
Exact Mass395.03
IUPAC Name4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3O3S/c1-3-10(25-12-13(23)24-20-21(12)2)11(22)19-9-5-4-7(15)6-8(9)14(16,17)18/h4-6,10H,3H2,1-2H3,(H-,19,20,22,23)
InChIKeyDPVJPTKSLLNIOP-UHFFFAOYSA-N
XLogP2.75
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53292989
3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
2-(4-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 43876067
2-(aminomethyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide
CID 65225936
2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]pentanamide
CID 43650065
N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905421
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53293141) is 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is DPVJPTKSLLNIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O3S/c1-3-10(25-12-13(23)24-20-21(12)2)11(22)19-9-5-4-7(15)6-8(9)14(16,17)18/h4-6,10H,3H2,1-2H3,(H-,19,20,22,23).
What are the key properties of 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 395.79 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).