N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide

C25H22ClF9N2O2S2 — CID 86649771

About N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide

N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide (PubChem CID 86649771) has the molecular formula C25H22ClF9N2O2S2 and a molecular weight of 653.03 g/mol. Its IUPAC name is N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide
• PubChem CID: 86649771
• Molecular Formula: C25H22ClF9N2O2S2
• Molecular Weight: 653.03 g/mol
• Exact Mass: 652.07
• IUPAC Name: N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide
• SMILES: CCSC(SCC)C(=O)NCc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
• InChI: InChI=1S/C25H22ClF9N2O2S2/c1-3-40-21(41-4-2)20(38)36-12-14-6-5-13(7-18(14)26)19-11-22(39-37-19,25(33,34)35)15-8-16(23(27,28)29)10-17(9-15)24(30,31)32/h5-10,21H,3-4,11-12H2,1-2H3,(H,36,38)
• InChIKey: NJBQXNDAKXTMLK-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.03
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide?

The IUPAC name of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide (CID 86649771) is N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide.

What is the SMILES notation for N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide?

The canonical SMILES for N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide is CCSC(SCC)C(=O)NCc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl.

What is the InChIKey of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide?

The InChIKey is NJBQXNDAKXTMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF9N2O2S2/c1-3-40-21(41-4-2)20(38)36-12-14-6-5-13(7-18(14)26)19-11-22(39-37-19,25(33,34)35)15-8-16(23(27,28)29)10-17(9-15)24(30,31)32/h5-10,21H,3-4,11-12H2,1-2H3,(H,36,38).

What are the key properties of N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide?

N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide has a molecular weight of 653.03 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide is sourced from PubChem (CID 86649771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).