2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone

C24H19Cl2F5N2O2 — CID 123361859

About 2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone

2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone (PubChem CID 123361859) has the molecular formula C24H19Cl2F5N2O2 and a molecular weight of 533.32 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone
• PubChem CID: 123361859
• Molecular Formula: C24H19Cl2F5N2O2
• Molecular Weight: 533.32 g/mol
• Exact Mass: 532.07
• IUPAC Name: 2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone
• SMILES: O=C(CC1CC1)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)ON3)cc2)C1
• InChI: InChI=1S/C24H19Cl2F5N2O2/c25-17-8-16(9-18(26)21(17)27)23(24(29,30)31)10-19(32-35-23)14-3-5-15(6-4-14)22(28)11-33(12-22)20(34)7-13-1-2-13/h3-6,8-10,13,32H,1-2,7,11-12H2
• InChIKey: AIAYQFLQDBNPGZ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.32
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone (CID 123361859) is 2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone.

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

The canonical SMILES for 2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone is O=C(CC1CC1)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)ON3)cc2)C1.

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

The InChIKey is AIAYQFLQDBNPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F5N2O2/c25-17-8-16(9-18(26)21(17)27)23(24(29,30)31)10-19(32-35-23)14-3-5-15(6-4-14)22(28)11-33(12-22)20(34)7-13-1-2-13/h3-6,8-10,13,32H,1-2,7,11-12H2.

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

2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone has a molecular weight of 533.32 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone is sourced from PubChem (CID 123361859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).