5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide

C27H19BCl2F3N3O4 — CID 71576527

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (PubChem CID 71576527) has the molecular formula C27H19BCl2F3N3O4 and a molecular weight of 588.18 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
• PubChem CID: 71576527
• Molecular Formula: C27H19BCl2F3N3O4
• Molecular Weight: 588.18 g/mol
• Exact Mass: 587.08
• IUPAC Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)B(O)OC2)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2cccc12
• InChI: InChI=1S/C27H19BCl2F3N3O4/c29-18-9-17(10-19(30)11-18)26(27(31,32)33)12-22(35-40-26)24-6-5-20(23-2-1-7-36(23)24)25(37)34-13-15-3-4-16-14-39-28(38)21(16)8-15/h1-11,38H,12-14H2,(H,34,37)
• InChIKey: BPALKBZHTDEUOU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.18
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?

The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (CID 71576527) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide.

What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?

The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide is O=C(NCc1ccc2c(c1)B(O)OC2)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2cccc12.

What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?

The InChIKey is BPALKBZHTDEUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BCl2F3N3O4/c29-18-9-17(10-19(30)11-18)26(27(31,32)33)12-22(35-40-26)24-6-5-20(23-2-1-7-36(23)24)25(37)34-13-15-3-4-16-14-39-28(38)21(16)8-15/h1-11,38H,12-14H2,(H,34,37).

What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide has a molecular weight of 588.18 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide is sourced from PubChem (CID 71576527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).