6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]

C20H14Cl2F4N2O2 — CID 66555517

About 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]

6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 66555517) has the molecular formula C20H14Cl2F4N2O2 and a molecular weight of 461.24 g/mol. Its IUPAC name is 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

• Compound Name: 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
• PubChem CID: 66555517
• Molecular Formula: C20H14Cl2F4N2O2
• Molecular Weight: 461.24 g/mol
• Exact Mass: 460.04
• IUPAC Name: 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
• SMILES: Fc1c(Cl)cc([C@]2(C(F)(F)F)CC(c3ccc4c(c3)COC43CNC3)=NO2)cc1Cl
• InChI: InChI=1S/C20H14Cl2F4N2O2/c21-14-4-12(5-15(22)17(14)23)19(20(24,25)26)6-16(28-30-19)10-1-2-13-11(3-10)7-29-18(13)8-27-9-18/h1-5,27H,6-9H2/t19-/m0/s1
• InChIKey: JYEPRXORSDNHKQ-IBGZPJMESA-N
• XLogP: 5.04
• TPSA: 42.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.24
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?

The IUPAC name of 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] (CID 66555517) is 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine].

What is the SMILES notation for 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?

The canonical SMILES for 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] is Fc1c(Cl)cc([C@]2(C(F)(F)F)CC(c3ccc4c(c3)COC43CNC3)=NO2)cc1Cl.

What is the InChIKey of 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?

The InChIKey is JYEPRXORSDNHKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H14Cl2F4N2O2/c21-14-4-12(5-15(22)17(14)23)19(20(24,25)26)6-16(28-30-19)10-1-2-13-11(3-10)7-29-18(13)8-27-9-18/h1-5,27H,6-9H2/t19-/m0/s1.

What are the key properties of 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?

6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 461.24 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 66555517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).