4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C20H13F8N4OP — CID 143366990

About 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 143366990) has the molecular formula C20H13F8N4OP and a molecular weight of 508.31 g/mol. Its IUPAC name is 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 143366990
• Molecular Formula: C20H13F8N4OP
• Molecular Weight: 508.31 g/mol
• Exact Mass: 508.07
• IUPAC Name: 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(N(Cc2nnc(-c3cccc(C(F)(F)P)c3)o2)CC(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C20H13F8N4OP/c21-18(22,23)10-32(14-5-4-12(8-29)15(7-14)19(24,25)26)9-16-30-31-17(33-16)11-2-1-3-13(6-11)20(27,28)34/h1-7H,9-10,34H2
• InChIKey: JXAUUSLSZVREFV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 65.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.31
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 143366990) is 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(Cc2nnc(-c3cccc(C(F)(F)P)c3)o2)CC(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?

The InChIKey is JXAUUSLSZVREFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F8N4OP/c21-18(22,23)10-32(14-5-4-12(8-29)15(7-14)19(24,25)26)9-16-30-31-17(33-16)11-2-1-3-13(6-11)20(27,28)34/h1-7H,9-10,34H2.

What are the key properties of 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?

4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 508.31 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143366990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).