6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]

C21H14ClF7N2O2 — CID 175797488

About 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]

6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 175797488) has the molecular formula C21H14ClF7N2O2 and a molecular weight of 494.79 g/mol. Its IUPAC name is 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

• Compound Name: 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
• PubChem CID: 175797488
• Molecular Formula: C21H14ClF7N2O2
• Molecular Weight: 494.79 g/mol
• Exact Mass: 494.06
• IUPAC Name: 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
• SMILES: Fc1c(Cl)cc(C(F)(F)F)cc1[C@@]1(C(F)(F)F)CC(c2ccc3c(c2)COC32CNC2)=NO1
• InChI: InChI=1S/C21H14ClF7N2O2/c22-15-5-12(20(24,25)26)4-14(17(15)23)19(21(27,28)29)6-16(31-33-19)10-1-2-13-11(3-10)7-32-18(13)8-30-9-18/h1-5,30H,6-9H2/t19-/m1/s1
• InChIKey: HHCLBGRHMMDVRN-LJQANCHMSA-N
• XLogP: 5.41
• TPSA: 42.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.79
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?

The IUPAC name of 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] (CID 175797488) is 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine].

What is the SMILES notation for 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?

The canonical SMILES for 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] is Fc1c(Cl)cc(C(F)(F)F)cc1[C@@]1(C(F)(F)F)CC(c2ccc3c(c2)COC32CNC2)=NO1.

What is the InChIKey of 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?

The InChIKey is HHCLBGRHMMDVRN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H14ClF7N2O2/c22-15-5-12(20(24,25)26)4-14(17(15)23)19(21(27,28)29)6-16(31-33-19)10-1-2-13-11(3-10)7-32-18(13)8-30-9-18/h1-5,30H,6-9H2/t19-/m1/s1.

What are the key properties of 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]?

6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 494.79 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 175797488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).