[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone

C24H18Cl2F7N3O3 — CID 56650974

About [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone

[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 56650974) has the molecular formula C24H18Cl2F7N3O3 and a molecular weight of 600.32 g/mol. Its IUPAC name is [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
• PubChem CID: 56650974
• Molecular Formula: C24H18Cl2F7N3O3
• Molecular Weight: 600.32 g/mol
• Exact Mass: 599.06
• IUPAC Name: [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
• SMILES: O=C(N1CC(O)C1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C24H18Cl2F7N3O3/c25-17-6-14(5-16(19(17)26)23(28,29)30)22(24(31,32)33)7-18(34-39-22)12-1-3-13(4-2-12)21(27)10-36(11-21)20(38)35-8-15(37)9-35/h1-6,15,37H,7-11H2
• InChIKey: IHNWBZCXKYJOEN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.32
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?

The IUPAC name of [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 56650974) is [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.

What is the SMILES notation for [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?

The canonical SMILES for [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is O=C(N1CC(O)C1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.

What is the InChIKey of [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?

The InChIKey is IHNWBZCXKYJOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F7N3O3/c25-17-6-14(5-16(19(17)26)23(28,29)30)22(24(31,32)33)7-18(34-39-22)12-1-3-13(4-2-12)21(27)10-36(11-21)20(38)35-8-15(37)9-35/h1-6,15,37H,7-11H2.

What are the key properties of [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?

[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 600.32 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 56650974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).