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

C21H19Cl2F3N2O3S — CID 162589172

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide (PubChem CID 162589172) has the molecular formula C21H19Cl2F3N2O3S and a molecular weight of 507.36 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide
• PubChem CID: 162589172
• Molecular Formula: C21H19Cl2F3N2O3S
• Molecular Weight: 507.36 g/mol
• Exact Mass: 506.04
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N[C@H](CO)CS
• InChI: InChI=1S/C21H19Cl2F3N2O3S/c1-11-4-12(2-3-17(11)19(30)27-16(9-29)10-32)18-8-20(31-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16,29,32H,8-10H2,1H3,(H,27,30)/t16-,20?/m1/s1
• InChIKey: UVDSTSFSNXHOSL-QRIPLOBPSA-N
• XLogP: 4.90
• TPSA: 70.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.36
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', '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-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide (CID 162589172) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide.

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

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

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

The InChIKey is UVDSTSFSNXHOSL-QRIPLOBPSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3S/c1-11-4-12(2-3-17(11)19(30)27-16(9-29)10-32)18-8-20(31-28-18,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16,29,32H,8-10H2,1H3,(H,27,30)/t16-,20?/m1/s1.

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide has a molecular weight of 507.36 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 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-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 162589172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).