N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide

C22H15Cl2F7N2O2 — CID 53477085

About N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide

N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 53477085) has the molecular formula C22H15Cl2F7N2O2 and a molecular weight of 543.27 g/mol. Its IUPAC name is N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide
• PubChem CID: 53477085
• Molecular Formula: C22H15Cl2F7N2O2
• Molecular Weight: 543.27 g/mol
• Exact Mass: 542.04
• IUPAC Name: N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide
• SMILES: O=C(NCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F)C1CC(F)(F)C1
• InChI: InChI=1S/C22H15Cl2F7N2O2/c23-14-4-13(5-15(24)18(14)26)21(22(29,30)31)8-17(33-35-21)10-1-2-16(25)11(3-10)9-32-19(34)12-6-20(27,28)7-12/h1-5,12H,6-9H2,(H,32,34)
• InChIKey: VCIGXSXTLDPYHA-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.27
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
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-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide?

The IUPAC name of N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide (CID 53477085) is N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide.

What is the SMILES notation for N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide?

The canonical SMILES for N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide is O=C(NCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F)C1CC(F)(F)C1.

What is the InChIKey of N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide?

The InChIKey is VCIGXSXTLDPYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F7N2O2/c23-14-4-13(5-15(24)18(14)26)21(22(29,30)31)8-17(33-35-21)10-1-2-16(25)11(3-10)9-32-19(34)12-6-20(27,28)7-12/h1-5,12H,6-9H2,(H,32,34).

What are the key properties of N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide?

N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 543.27 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 53477085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).