1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone

C19H12Cl2F8N4O3 — CID 170756303

About 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone

1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone (PubChem CID 170756303) has the molecular formula C19H12Cl2F8N4O3 and a molecular weight of 567.22 g/mol. Its IUPAC name is 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170756303
• Molecular Formula: C19H12Cl2F8N4O3
• Molecular Weight: 567.22 g/mol
• Exact Mass: 566.02
• IUPAC Name: 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C(=O)C(F)(F)F)C2)C(F)(F)F
• InChI: InChI=1S/C19H12Cl2F8N4O3/c20-10-2-1-8(3-11(10)21)17(22,23)13-31-30-12(36-13)9-4-32(14(34)18(24,25)26)5-16(9)6-33(7-16)15(35)19(27,28)29/h1-3,9H,4-7H2
• InChIKey: CZYONSURGZRERM-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.22
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone (CID 170756303) is 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone is O=C(N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C(=O)C(F)(F)F)C2)C(F)(F)F.

What is the InChIKey of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone?

The InChIKey is CZYONSURGZRERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F8N4O3/c20-10-2-1-8(3-11(10)21)17(22,23)13-31-30-12(36-13)9-4-32(14(34)18(24,25)26)5-16(9)6-33(7-16)15(35)19(27,28)29/h1-3,9H,4-7H2.

What are the key properties of 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone?

1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone has a molecular weight of 567.22 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170756303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).