3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione

C25H20F3N5O3 — CID 169230855

About 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione

3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 169230855) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione
• PubChem CID: 169230855
• Molecular Formula: C25H20F3N5O3
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.15
• IUPAC Name: 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(N2CC3(CNC3)C2)c(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)c1=O
• InChI: InChI=1S/C25H20F3N5O3/c26-17-8-14(23-30-31-24(36-23)22(27)28)6-7-15(17)9-33(16-4-2-1-3-5-16)19-18(20(34)21(19)35)32-12-25(13-32)10-29-11-25/h1-8,22,29H,9-13H2
• InChIKey: RPSFKDOUTLRIRX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione (CID 169230855) is 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione is O=c1c(N2CC3(CNC3)C2)c(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)c1=O.

What is the InChIKey of 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione?

The InChIKey is RPSFKDOUTLRIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c26-17-8-14(23-30-31-24(36-23)22(27)28)6-7-15(17)9-33(16-4-2-1-3-5-16)19-18(20(34)21(19)35)32-12-25(13-32)10-29-11-25/h1-8,22,29H,9-13H2.

What are the key properties of 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione?

3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 495.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 169230855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).