N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide

C22H17Cl3F4N2O2 — CID 123244010

About N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide

N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide (PubChem CID 123244010) has the molecular formula C22H17Cl3F4N2O2 and a molecular weight of 523.74 g/mol. Its IUPAC name is N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
• PubChem CID: 123244010
• Molecular Formula: C22H17Cl3F4N2O2
• Molecular Weight: 523.74 g/mol
• Exact Mass: 522.03
• IUPAC Name: N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
• SMILES: O=C(NCc1cc(C2=CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)ON2)ccc1F)C1CCC1
• InChI: InChI=1S/C22H17Cl3F4N2O2/c23-15-7-14(8-16(24)19(15)25)21(22(27,28)29)9-18(31-33-21)12-4-5-17(26)13(6-12)10-30-20(32)11-2-1-3-11/h4-9,11,31H,1-3,10H2,(H,30,32)
• InChIKey: MSPFTZVTSSVNAX-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
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 N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide?

The IUPAC name of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide (CID 123244010) is N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide?

The canonical SMILES for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide is O=C(NCc1cc(C2=CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)ON2)ccc1F)C1CCC1.

What is the InChIKey of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide?

The InChIKey is MSPFTZVTSSVNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F4N2O2/c23-15-7-14(8-16(24)19(15)25)21(22(27,28)29)9-18(31-33-21)12-4-5-17(26)13(6-12)10-30-20(32)11-2-1-3-11/h4-9,11,31H,1-3,10H2,(H,30,32).

What are the key properties of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide?

N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide has a molecular weight of 523.74 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 123244010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).