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

C31H27BCl2F3N3O4 — CID 71576581

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (PubChem CID 71576581) has the molecular formula C31H27BCl2F3N3O4 and a molecular weight of 644.29 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-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-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
• PubChem CID: 71576581
• Molecular Formula: C31H27BCl2F3N3O4
• Molecular Weight: 644.29 g/mol
• Exact Mass: 643.14
• IUPAC Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
• SMILES: CCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)cc(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21
• InChI: InChI=1S/C31H27BCl2F3N3O4/c1-3-29(4-2)23-9-7-18(12-24(23)32(42)43-29)17-38-28(41)22-8-10-27(40-11-5-6-26(22)40)25-16-30(44-39-25,31(35,36)37)19-13-20(33)15-21(34)14-19/h5-15,42H,3-4,16-17H2,1-2H3,(H,38,41)
• InChIKey: ISGWISPOHGLKIC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.29
LogP ≤ 5	6.49
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-[(3,3-diethyl-1-hydroxy-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-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (CID 71576581) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-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-[(3,3-diethyl-1-hydroxy-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-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide is CCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)cc(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21.

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

The InChIKey is ISGWISPOHGLKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BCl2F3N3O4/c1-3-29(4-2)23-9-7-18(12-24(23)32(42)43-29)17-38-28(41)22-8-10-27(40-11-5-6-26(22)40)25-16-30(44-39-25,31(35,36)37)19-13-20(33)15-21(34)14-19/h5-15,42H,3-4,16-17H2,1-2H3,(H,38,41).

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide has a molecular weight of 644.29 g/mol, XLogP of 6.49, 7 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-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide is sourced from PubChem (CID 71576581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).