(2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one

C22H17Cl2F5N2O3 — CID 57489503

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

(2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 57489503) has the molecular formula C22H17Cl2F5N2O3 and a molecular weight of 523.29 g/mol. Its IUPAC name is (2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 57489503
• Molecular Formula: C22H17Cl2F5N2O3
• Molecular Weight: 523.29 g/mol
• Exact Mass: 522.05
• IUPAC Name: (2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one
• SMILES: C[C@@H](O)C(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C22H17Cl2F5N2O3/c1-11(32)19(33)31-9-20(26,10-31)13-4-2-12(3-5-13)17-8-21(34-30-17,22(27,28)29)14-6-15(23)18(25)16(24)7-14/h2-7,11,32H,8-10H2,1H3/t11-,21?/m1/s1
• InChIKey: JDYYFDJRSFJIEZ-ZIFPNCEFSA-N
• XLogP: 5.10
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.29
LogP ≤ 5	5.10
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 (2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one (CID 57489503) is (2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one.

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

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

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

The InChIKey is JDYYFDJRSFJIEZ-ZIFPNCEFSA-N. The full InChI is InChI=1S/C22H17Cl2F5N2O3/c1-11(32)19(33)31-9-20(26,10-31)13-4-2-12(3-5-13)17-8-21(34-30-17,22(27,28)29)14-6-15(23)18(25)16(24)7-14/h2-7,11,32H,8-10H2,1H3/t11-,21?/m1/s1.

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

(2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 523.29 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 57489503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).