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

C29H23BCl2F3N3O4 — CID 71576340

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

8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide (PubChem CID 71576340) has the molecular formula C29H23BCl2F3N3O4 and a molecular weight of 616.23 g/mol. Its IUPAC name is 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide.

Molecular Properties

• Compound Name: 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide
• PubChem CID: 71576340
• Molecular Formula: C29H23BCl2F3N3O4
• Molecular Weight: 616.23 g/mol
• Exact Mass: 615.11
• IUPAC Name: 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide
• SMILES: CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)cc(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21
• InChI: InChI=1S/C29H23BCl2F3N3O4/c1-27(2)21-7-5-16(10-22(21)30(40)41-27)15-36-26(39)25-8-6-20(24-4-3-9-38(24)25)23-14-28(42-37-23,29(33,34)35)17-11-18(31)13-19(32)12-17/h3-13,40H,14-15H2,1-2H3,(H,36,39)
• InChIKey: FRFBPKWJMPKIKF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.23
LogP ≤ 5	5.71
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 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide?

The IUPAC name of 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide (CID 71576340) is 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide.

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

The canonical SMILES for 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide is CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)cc(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21.

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

The InChIKey is FRFBPKWJMPKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BCl2F3N3O4/c1-27(2)21-7-5-16(10-22(21)30(40)41-27)15-36-26(39)25-8-6-20(24-4-3-9-38(24)25)23-14-28(42-37-23,29(33,34)35)17-11-18(31)13-19(32)12-17/h3-13,40H,14-15H2,1-2H3,(H,36,39).

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

8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide has a molecular weight of 616.23 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-5-carboxamide is sourced from PubChem (CID 71576340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).