4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide

C21H17Cl2F3N2O2S2 — CID 53240998

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSSC1
InChIInChI=1S/C21H17Cl2F3N2O2S2/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-32-10-16)18-8-20(30-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)
InChIKeyCDKNMGJCTXZRGZ-UHFFFAOYSA-N
MW521.41 g/mol
LogP6.38
Rot. Bonds4

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide (PubChem CID 53240998) has the molecular formula C21H17Cl2F3N2O2S2 and a molecular weight of 521.41 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide
PubChem CID53240998
Molecular FormulaC21H17Cl2F3N2O2S2
Molecular Weight521.41 g/mol
Exact Mass520.01
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSSC1
InChIInChI=1S/C21H17Cl2F3N2O2S2/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-32-10-16)18-8-20(30-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)
InChIKeyCDKNMGJCTXZRGZ-UHFFFAOYSA-N
XLogP6.38
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fluralaner
CID 25144319
4-(5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-((1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)methyl)-2-methylbenzamide
CID 71575882
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 87323565
(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CID 23159805
4-[(5S)-5-(3,5-dichloro-4-fluoro-phenyl)-5-(trifluoromethyl)-4H-isoxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 71529307
Fluxametamide
CID 137159471
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)isoxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzoic acid amide
CID 53355387
Fluralaner, (S)-
CID 54671401
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide
CID 136412260
4-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide
CID 129011775
4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzoic acid amide
CID 11340696
4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-(2,2,2-trifluoroethyl)-1-naphthalenecarboxamide
CID 16220211

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide (CID 53240998) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSSC1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide?
The InChIKey is CDKNMGJCTXZRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O2S2/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-32-10-16)18-8-20(30-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide has a molecular weight of 521.41 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(dithiolan-4-yl)-2-methylbenzamide is sourced from PubChem (CID 53240998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).