N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide

C19H15F4N3O2S — CID 55570611

About N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide

N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide (PubChem CID 55570611) has the molecular formula C19H15F4N3O2S and a molecular weight of 425.41 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide
• PubChem CID: 55570611
• Molecular Formula: C19H15F4N3O2S
• Molecular Weight: 425.41 g/mol
• Exact Mass: 425.08
• IUPAC Name: N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide
• SMILES: O=C(CCSCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1cccc(F)c1
• InChI: InChI=1S/C19H15F4N3O2S/c20-14-5-2-6-15(10-14)24-16(27)7-8-29-11-17-25-18(26-28-17)12-3-1-4-13(9-12)19(21,22)23/h1-6,9-10H,7-8,11H2,(H,24,27)
• InChIKey: NYSWKSHLMKGUES-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.41
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide?

The IUPAC name of N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide (CID 55570611) is N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide.

What is the SMILES notation for N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide?

The canonical SMILES for N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide is O=C(CCSCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1cccc(F)c1.

What is the InChIKey of N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide?

The InChIKey is NYSWKSHLMKGUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2S/c20-14-5-2-6-15(10-14)24-16(27)7-8-29-11-17-25-18(26-28-17)12-3-1-4-13(9-12)19(21,22)23/h1-6,9-10H,7-8,11H2,(H,24,27).

What are the key properties of N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide?

N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide has a molecular weight of 425.41 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide is sourced from PubChem (CID 55570611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).