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

C29H22BCl2F4N3O4 — CID 71576386

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

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (PubChem CID 71576386) has the molecular formula C29H22BCl2F4N3O4 and a molecular weight of 634.22 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
• PubChem CID: 71576386
• Molecular Formula: C29H22BCl2F4N3O4
• Molecular Weight: 634.22 g/mol
• Exact Mass: 633.10
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
• SMILES: CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(F)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21
• InChI: InChI=1S/C29H22BCl2F4N3O4/c1-27(2)18-7-5-15(10-19(18)30(41)42-27)14-37-26(40)17-6-8-24(39-9-3-4-23(17)39)22-13-28(43-38-22,29(34,35)36)16-11-20(31)25(33)21(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)
• InChIKey: OENPZOSMWSCLLW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.22
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (CID 71576386) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide.

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

The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide is CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(F)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21.

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

The InChIKey is OENPZOSMWSCLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BCl2F4N3O4/c1-27(2)18-7-5-15(10-19(18)30(41)42-27)14-37-26(40)17-6-8-24(39-9-3-4-23(17)39)22-13-28(43-38-22,29(34,35)36)16-11-20(31)25(33)21(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40).

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

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide has a molecular weight of 634.22 g/mol, XLogP of 5.85, 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-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide is sourced from PubChem (CID 71576386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).