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

C30H25BCl2F3N3O4 — CID 71575887

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

8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide (PubChem CID 71575887) has the molecular formula C30H25BCl2F3N3O4 and a molecular weight of 630.26 g/mol. Its IUPAC name is 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide.

Molecular Properties

• Compound Name: 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide
• PubChem CID: 71575887
• Molecular Formula: C30H25BCl2F3N3O4
• Molecular Weight: 630.26 g/mol
• Exact Mass: 629.13
• IUPAC Name: 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide
• SMILES: CC1(C)OB(O)c2cc(CCNC(=O)c3ccc(C4=NOC(c5cc(Cl)cc(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21
• InChI: InChI=1S/C30H25BCl2F3N3O4/c1-28(2)22-7-5-17(12-23(22)31(41)42-28)9-10-37-27(40)26-8-6-21(25-4-3-11-39(25)26)24-16-29(43-38-24,30(34,35)36)18-13-19(32)15-20(33)14-18/h3-8,11-15,41H,9-10,16H2,1-2H3,(H,37,40)
• InChIKey: OOJHLFQPNSNIPZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.26
LogP ≤ 5	5.75
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-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide?

The IUPAC name of 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide (CID 71575887) is 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide.

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

The canonical SMILES for 8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide is CC1(C)OB(O)c2cc(CCNC(=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-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide?

The InChIKey is OOJHLFQPNSNIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BCl2F3N3O4/c1-28(2)22-7-5-17(12-23(22)31(41)42-28)9-10-37-27(40)26-8-6-21(25-4-3-11-39(25)26)24-16-29(43-38-24,30(34,35)36)18-13-19(32)15-20(33)14-18/h3-8,11-15,41H,9-10,16H2,1-2H3,(H,37,40).

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

8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide has a molecular weight of 630.26 g/mol, XLogP of 5.75, 6 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-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]indolizine-5-carboxamide is sourced from PubChem (CID 71575887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).