6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one

C26H18F9N3O3 — CID 88879681

About 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one

6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one (PubChem CID 88879681) has the molecular formula C26H18F9N3O3 and a molecular weight of 591.43 g/mol. Its IUPAC name is 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one.

Molecular Properties

• Compound Name: 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one
• PubChem CID: 88879681
• Molecular Formula: C26H18F9N3O3
• Molecular Weight: 591.43 g/mol
• Exact Mass: 591.12
• IUPAC Name: 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one
• SMILES: O=C1NC2(CN(C(=O)C3CC3)C2)c2ccc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C26H18F9N3O3/c27-24(28,29)15-6-14(7-16(8-15)25(30,31)32)23(26(33,34)35)9-19(37-41-23)13-3-4-18-17(5-13)20(39)36-22(18)10-38(11-22)21(40)12-1-2-12/h3-8,12H,1-2,9-11H2,(H,36,39)
• InChIKey: LKOHAYMIWRXNKM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one?

The IUPAC name of 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one (CID 88879681) is 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one.

What is the SMILES notation for 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one?

The canonical SMILES for 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one is O=C1NC2(CN(C(=O)C3CC3)C2)c2ccc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc21.

What is the InChIKey of 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one?

The InChIKey is LKOHAYMIWRXNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F9N3O3/c27-24(28,29)15-6-14(7-16(8-15)25(30,31)32)23(26(33,34)35)9-19(37-41-23)13-3-4-18-17(5-13)20(39)36-22(18)10-38(11-22)21(40)12-1-2-12/h3-8,12H,1-2,9-11H2,(H,36,39).

What are the key properties of 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one?

6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one has a molecular weight of 591.43 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one is sourced from PubChem (CID 88879681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).