cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone

C24H21Cl2F5N2O2 — CID 123158273

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

cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone (PubChem CID 123158273) has the molecular formula C24H21Cl2F5N2O2 and a molecular weight of 535.34 g/mol. Its IUPAC name is cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone
• PubChem CID: 123158273
• Molecular Formula: C24H21Cl2F5N2O2
• Molecular Weight: 535.34 g/mol
• Exact Mass: 534.09
• IUPAC Name: cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone
• SMILES: CC1(Cl)C=C(C2(C(F)(F)F)CC(c3ccc(C4(F)CN(C(=O)C5CC5)C4)cc3)=NO2)C=C(Cl)C1F
• InChI: InChI=1S/C24H21Cl2F5N2O2/c1-21(26)9-16(8-17(25)19(21)27)23(24(29,30)31)10-18(32-35-23)13-4-6-15(7-5-13)22(28)11-33(12-22)20(34)14-2-3-14/h4-9,14,19H,2-3,10-12H2,1H3
• InChIKey: YISUAJMPTILOQQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.34
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone (CID 123158273) is cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone.

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

The canonical SMILES for cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone is CC1(Cl)C=C(C2(C(F)(F)F)CC(c3ccc(C4(F)CN(C(=O)C5CC5)C4)cc3)=NO2)C=C(Cl)C1F.

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

The InChIKey is YISUAJMPTILOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F5N2O2/c1-21(26)9-16(8-17(25)19(21)27)23(24(29,30)31)10-18(32-35-23)13-4-6-15(7-5-13)22(28)11-33(12-22)20(34)14-2-3-14/h4-9,14,19H,2-3,10-12H2,1H3.

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

cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone has a molecular weight of 535.34 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone is sourced from PubChem (CID 123158273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).