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

C31H26BCl2F4N3O4 — CID 71575728

About 5-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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 71575728) has the molecular formula C31H26BCl2F4N3O4 and a molecular weight of 662.28 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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: 71575728
• Molecular Formula: C31H26BCl2F4N3O4
• Molecular Weight: 662.28 g/mol
• Exact Mass: 661.13
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-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)c(F)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21
• InChI: InChI=1S/C31H26BCl2F4N3O4/c1-3-29(4-2)20-9-7-17(12-21(20)32(43)44-29)16-39-28(42)19-8-10-26(41-11-5-6-25(19)41)24-15-30(45-40-24,31(36,37)38)18-13-22(33)27(35)23(34)14-18/h5-14,43H,3-4,15-16H2,1-2H3,(H,39,42)
• InChIKey: PDPJUDWMYVLCLN-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.28
LogP ≤ 5	6.63
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-[(3,3-diethyl-1-hydroxy-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-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (CID 71575728) is 5-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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)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-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?

The InChIKey is PDPJUDWMYVLCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BCl2F4N3O4/c1-3-29(4-2)20-9-7-17(12-21(20)32(43)44-29)16-39-28(42)19-8-10-26(41-11-5-6-25(19)41)24-15-30(45-40-24,31(36,37)38)18-13-22(33)27(35)23(34)14-18/h5-14,43H,3-4,15-16H2,1-2H3,(H,39,42).

What are the key properties of 5-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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 662.28 g/mol, XLogP of 6.63, 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-dichloro-4-fluorophenyl)-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 71575728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).