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

C21H17Cl2F3N2O4S — CID 134588412

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide (PubChem CID 134588412) 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-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
• PubChem CID: 134588412
• Molecular Formula: C21H17Cl2F3N2O4S
• Molecular Weight: 521.34 g/mol
• Exact Mass: 520.02
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1(O)O
• InChI: InChI=1S/C21H17Cl2F3N2O4S/c1-10-4-11(2-3-15(10)18(29)27-17-9-33-20(17,30)31)16-8-19(32-28-16,21(24,25)26)12-5-13(22)7-14(23)6-12/h2-7,17,30-31H,8-9H2,1H3,(H,27,29)
• InChIKey: CDRGXKWXBUSJIC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 91.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.34
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide (CID 134588412) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1(O)O.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide?

The InChIKey is CDRGXKWXBUSJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O4S/c1-10-4-11(2-3-15(10)18(29)27-17-9-33-20(17,30)31)16-8-19(32-28-16,21(24,25)26)12-5-13(22)7-14(23)6-12/h2-7,17,30-31H,8-9H2,1H3,(H,27,29).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide has a molecular weight of 521.34 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide is sourced from PubChem (CID 134588412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).