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

C21H17Cl2F3N2O4S — CID 53355389

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C21H17Cl2F3N2O4S/c1-11-4-12(2-3-17(11)19(29)27-16-9-33(30,31)10-16)18-8-20(32-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)
InChIKeyOPVJRAIEWGEGSO-UHFFFAOYSA-N
MW521.34 g/mol
LogP4.41
Rot. Bonds4

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide (PubChem CID 53355389) has the molecular formula C21H17Cl2F3N2O4S and a molecular weight of 521.34 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
PubChem CID53355389
Molecular FormulaC21H17Cl2F3N2O4S
Molecular Weight521.34 g/mol
Exact Mass520.02
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C21H17Cl2F3N2O4S/c1-11-4-12(2-3-17(11)19(29)27-16-9-33(30,31)10-16)18-8-20(32-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16H,8-10H2,1H3,(H,27,29)
InChIKeyOPVJRAIEWGEGSO-UHFFFAOYSA-N
XLogP4.41
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide (CID 53355389) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)(=O)C1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide?
The InChIKey is OPVJRAIEWGEGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O4S/c1-11-4-12(2-3-17(11)19(29)27-16-9-33(30,31)10-16)18-8-20(32-28-18,21(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-(1,1-dioxothietan-3-yl)-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide has a molecular weight of 521.34 g/mol, XLogP of 4.41, 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-(1,1-dioxothietan-3-yl)-2-methylbenzamide is sourced from PubChem (CID 53355389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).