N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide

C23H16Cl2F4N2O2 — CID 147835570

About N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide

N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide (PubChem CID 147835570) has the molecular formula C23H16Cl2F4N2O2 and a molecular weight of 499.29 g/mol. Its IUPAC name is N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide
• PubChem CID: 147835570
• Molecular Formula: C23H16Cl2F4N2O2
• Molecular Weight: 499.29 g/mol
• Exact Mass: 498.05
• IUPAC Name: N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide
• SMILES: O=C(Nc1cccc(C2=NOC(C3=CC(Cl)CC(Cl)=C3)(C(F)(F)F)C2)c1)c1ccccc1F
• InChI: InChI=1S/C23H16Cl2F4N2O2/c24-15-9-14(10-16(25)11-15)22(23(27,28)29)12-20(31-33-22)13-4-3-5-17(8-13)30-21(32)18-6-1-2-7-19(18)26/h1-10,15H,11-12H2,(H,30,32)
• InChIKey: HRXZIVMBKYUAMY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.29
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
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 N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide?

The IUPAC name of N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide (CID 147835570) is N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide.

What is the SMILES notation for N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide?

The canonical SMILES for N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide is O=C(Nc1cccc(C2=NOC(C3=CC(Cl)CC(Cl)=C3)(C(F)(F)F)C2)c1)c1ccccc1F.

What is the InChIKey of N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide?

The InChIKey is HRXZIVMBKYUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F4N2O2/c24-15-9-14(10-16(25)11-15)22(23(27,28)29)12-20(31-33-22)13-4-3-5-17(8-13)30-21(32)18-6-1-2-7-19(18)26/h1-10,15H,11-12H2,(H,30,32).

What are the key properties of N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide?

N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide has a molecular weight of 499.29 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(3,5-dichlorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 147835570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).