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

C30H25BCl2F3N3O4 — CID 71576579

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide (PubChem CID 71576579) has the molecular formula C30H25BCl2F3N3O4 and a molecular weight of 630.26 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide
• PubChem CID: 71576579
• Molecular Formula: C30H25BCl2F3N3O4
• Molecular Weight: 630.26 g/mol
• Exact Mass: 629.13
• IUPAC Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide
• SMILES: CN(Cc1ccc2c(c1)B(O)OC2(C)C)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2cccc12
• InChI: InChI=1S/C30H25BCl2F3N3O4/c1-28(2)22-8-6-17(11-23(22)31(41)42-28)16-38(3)27(40)21-7-9-26(39-10-4-5-25(21)39)24-15-29(43-37-24,30(34,35)36)18-12-19(32)14-20(33)13-18/h4-14,41H,15-16H2,1-3H3
• InChIKey: MIHIWFYAAINFFY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 75.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.26
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
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-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide?

The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide (CID 71576579) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide.

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

The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide is CN(Cc1ccc2c(c1)B(O)OC2(C)C)C(=O)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-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide?

The InChIKey is MIHIWFYAAINFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BCl2F3N3O4/c1-28(2)22-8-6-17(11-23(22)31(41)42-28)16-38(3)27(40)21-7-9-26(39-10-4-5-25(21)39)24-15-29(43-37-24,30(34,35)36)18-12-19(32)14-20(33)13-18/h4-14,41H,15-16H2,1-3H3.

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide has a molecular weight of 630.26 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 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-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-N-methylindolizine-8-carboxamide is sourced from PubChem (CID 71576579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).