3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

C18H14F4N4O3 — CID 159219757

About 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 159219757) has the molecular formula C18H14F4N4O3 and a molecular weight of 410.33 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
• PubChem CID: 159219757
• Molecular Formula: C18H14F4N4O3
• Molecular Weight: 410.33 g/mol
• Exact Mass: 410.10
• IUPAC Name: 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
• SMILES: O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)c(N2CCCC2)c1=O
• InChI: InChI=1S/C18H14F4N4O3/c19-11-7-9(3-4-10(11)16-24-17(29-25-16)18(20,21)22)8-23-12-13(15(28)14(12)27)26-5-1-2-6-26/h3-4,7,23H,1-2,5-6,8H2
• InChIKey: KRNMZUDDBOVGCX-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.33
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (CID 159219757) is 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)c(N2CCCC2)c1=O.

What is the InChIKey of 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?

The InChIKey is KRNMZUDDBOVGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O3/c19-11-7-9(3-4-10(11)16-24-17(29-25-16)18(20,21)22)8-23-12-13(15(28)14(12)27)26-5-1-2-6-26/h3-4,7,23H,1-2,5-6,8H2.

What are the key properties of 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?

3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 410.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 159219757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).