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

C28H23BCl2F4N2O4 — CID 129011775

About 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

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 (PubChem CID 129011775) has the molecular formula C28H23BCl2F4N2O4 and a molecular weight of 609.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 129011775
• Molecular Formula: C28H23BCl2F4N2O4
• Molecular Weight: 609.21 g/mol
• Exact Mass: 608.11
• IUPAC Name: 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
• SMILES: Cc1cc(C2=NO[C@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCc1ccc2c(c1)C(C)(C)OB2O
• InChI: 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)/t27-/m1/s1
• InChIKey: VXKBOWDIIISNFX-HHHXNRCGSA-N
• XLogP: 5.91
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.21
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C2=NO[C@](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-[(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?

The InChIKey is VXKBOWDIIISNFX-HHHXNRCGSA-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)/t27-/m1/s1.

What are the key properties of 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?

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 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-[(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 is sourced from PubChem (CID 129011775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).