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

C30H24BCl2F4N3O4 — CID 71575885

About 8-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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 71575885) has the molecular formula C30H24BCl2F4N3O4 and a molecular weight of 648.25 g/mol. Its IUPAC name is 8-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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: 71575885
• Molecular Formula: C30H24BCl2F4N3O4
• Molecular Weight: 648.25 g/mol
• Exact Mass: 647.12
• IUPAC Name: 8-[5-(3,5-dichloro-4-fluorophenyl)-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)c(F)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21
• InChI: InChI=1S/C30H24BCl2F4N3O4/c1-28(2)19-7-5-16(12-20(19)31(42)43-28)9-10-38-27(41)25-8-6-18(24-4-3-11-40(24)25)23-15-29(44-39-23,30(35,36)37)17-13-21(32)26(34)22(33)14-17/h3-8,11-14,42H,9-10,15H2,1-2H3,(H,38,41)
• InChIKey: JQFBWUPRFXYUFW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.25
LogP ≤ 5	5.89
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 8-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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 71575885) is 8-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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)c(F)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21.

What is the InChIKey of 8-[5-(3,5-dichloro-4-fluorophenyl)-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 JQFBWUPRFXYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BCl2F4N3O4/c1-28(2)19-7-5-16(12-20(19)31(42)43-28)9-10-38-27(41)25-8-6-18(24-4-3-11-40(24)25)23-15-29(44-39-23,30(35,36)37)17-13-21(32)26(34)22(33)14-17/h3-8,11-14,42H,9-10,15H2,1-2H3,(H,38,41).

What are the key properties of 8-[5-(3,5-dichloro-4-fluorophenyl)-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-dichloro-4-fluorophenyl)-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 648.25 g/mol, XLogP of 5.89, 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-dichloro-4-fluorophenyl)-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 71575885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).