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

C23H17Cl2F5N2O3S — CID 56650968

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

[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone (PubChem CID 56650968) has the molecular formula C23H17Cl2F5N2O3S and a molecular weight of 567.36 g/mol. Its IUPAC name is [3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone
• PubChem CID: 56650968
• Molecular Formula: C23H17Cl2F5N2O3S
• Molecular Weight: 567.36 g/mol
• Exact Mass: 566.03
• IUPAC Name: [3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone
• SMILES: O=C(C1CS(=O)C1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H17Cl2F5N2O3S/c24-16-5-15(6-17(25)19(16)26)22(23(28,29)30)7-18(31-35-22)12-1-3-14(4-2-12)21(27)10-32(11-21)20(33)13-8-36(34)9-13/h1-6,13H,7-11H2
• InChIKey: MQARLBIKSUDPKQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.36
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
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 [3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone?

The IUPAC name of [3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone (CID 56650968) is [3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone.

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

The canonical SMILES for [3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone is O=C(C1CS(=O)C1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

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

The InChIKey is MQARLBIKSUDPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F5N2O3S/c24-16-5-15(6-17(25)19(16)26)22(23(28,29)30)7-18(31-35-22)12-1-3-14(4-2-12)21(27)10-32(11-21)20(33)13-8-36(34)9-13/h1-6,13H,7-11H2.

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

[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone has a molecular weight of 567.36 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone is sourced from PubChem (CID 56650968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).