4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide

C28H23BCl2F4N2O4 — CID 71575882

IUPAC4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCc1ccc2c(c1)C(C)(C)OB2O
InChIInChI=1S/C28H23BCl2F4N2O4/c1-14-8-16(23-12-27(41-37-23,28(33,34)35)17-10-21(30)24(32)22(31)11-17)5-6-18(14)25(38)36-13-15-4-7-20-19(9-15)26(2,3)40-29(20)39/h4-11,39H,12-13H2,1-3H3,(H,36,38)
InChIKeyVXKBOWDIIISNFX-UHFFFAOYSA-N
MW609.21 g/mol
LogP5.91
Rot. Bonds5

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide (PubChem CID 71575882) has the molecular formula C28H23BCl2F4N2O4 and a molecular weight of 609.21 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide
PubChem CID71575882
Molecular FormulaC28H23BCl2F4N2O4
Molecular Weight609.21 g/mol
Exact Mass608.11
IUPAC Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCc1ccc2c(c1)C(C)(C)OB2O
InChIInChI=1S/C28H23BCl2F4N2O4/c1-14-8-16(23-12-27(41-37-23,28(33,34)35)17-10-21(30)24(32)22(31)11-17)5-6-18(14)25(38)36-13-15-4-7-20-19(9-15)26(2,3)40-29(20)39/h4-11,39H,12-13H2,1-3H3,(H,36,38)
InChIKeyVXKBOWDIIISNFX-UHFFFAOYSA-N
XLogP5.91
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.21
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide with MolForge

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Related Compounds

Afoxolaner
CID 25154249
Fluralaner
CID 25144319
Esafoxolaner
CID 76961292
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 87323565
(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CID 23159805
Fluxametamide
CID 137159471
Umifoxolaner
CID 122609622
Fluralaner, (S)-
CID 54671401
Afoxolaner, (R)-
CID 71301235
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide
CID 136412260
4-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide
CID 129011775
4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzoic acid amide
CID 11340696

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide (CID 71575882) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCc1ccc2c(c1)C(C)(C)OB2O.
What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide?
The InChIKey is VXKBOWDIIISNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BCl2F4N2O4/c1-14-8-16(23-12-27(41-37-23,28(33,34)35)17-10-21(30)24(32)22(31)11-17)5-6-18(14)25(38)36-13-15-4-7-20-19(9-15)26(2,3)40-29(20)39/h4-11,39H,12-13H2,1-3H3,(H,36,38).
What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide?
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide has a molecular weight of 609.21 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 71575882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).