[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride

C₅₉H₅₅B₂Cl₅F₄N₆O₉ — CID 159451278

About [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride

[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride (PubChem CID 159451278) has the molecular formula C₅₉H₅₅B₂Cl₅F₄N₆O₉ and a molecular weight of 1267.00 g/mol. Its IUPAC name is [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride.

Molecular Properties

• Compound Name: [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride
• PubChem CID: 159451278
• Molecular Formula: C₅₉H₅₅B₂Cl₅F₄N₆O₉
• Molecular Weight: 1267.00 g/mol
• Exact Mass: 1264.26
• IUPAC Name: [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride
• SMILES: C.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)NCc3ccc4c(c3)B(O)OC4(CF)CF)c3cccn23)=NO1.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.Cl.NCc1ccc2c(c1)B(O)OC2(CF)CF
• InChI: InChI=1S/C29H24BCl2F2N3O4.C19H14Cl2N2O3.C10H12BF2NO2.CH4.ClH/c1-28(18-10-19(31)12-20(32)11-18)13-24(36-41-28)26-7-5-21(25-3-2-8-37(25)26)27(38)35-14-17-4-6-22-23(9-17)30(39)40-29(22,15-33)16-34;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)17-5-4-14(18(24)25)16-3-2-6-23(16)17;12-5-10(6-13)8-2-1-7(4-14)3-9(8)11(15)16-10;;/h2-12,39H,13-16H2,1H3,(H,35,38);2-9H,10H2,1H3,(H,24,25);1-3,15H,4-6,14H2;1H4;1H
• InChIKey: ISGPTSJKICHVBH-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 203.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.00
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride?

The IUPAC name of [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride (CID 159451278) is [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride.

What is the SMILES notation for [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride?

The canonical SMILES for [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride is C.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)NCc3ccc4c(c3)B(O)OC4(CF)CF)c3cccn23)=NO1.CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.Cl.NCc1ccc2c(c1)B(O)OC2(CF)CF.

What is the InChIKey of [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride?

The InChIKey is ISGPTSJKICHVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BCl2F2N3O4.C19H14Cl2N2O3.C10H12BF2NO2.CH4.ClH/c1-28(18-10-19(31)12-20(32)11-18)13-24(36-41-28)26-7-5-21(25-3-2-8-37(25)26)27(38)35-14-17-4-6-22-23(9-17)30(39)40-29(22,15-33)16-34;1-19(11-7-12(20)9-13(21)8-11)10-15(22-26-19)17-5-4-14(18(24)25)16-3-2-6-23(16)17;12-5-10(6-13)8-2-1-7(4-14)3-9(8)11(15)16-10;;/h2-12,39H,13-16H2,1H3,(H,35,38);2-9H,10H2,1H3,(H,24,25);1-3,15H,4-6,14H2;1H4;1H.

What are the key properties of [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride?

[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride has a molecular weight of 1267.00 g/mol, XLogP of 11.11, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methanamine;N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 159451278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159451278 — identifiers, structure, computed properties (public domain)

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