(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid

C58H47B2Cl8F3N6O9 — CID 160548200

About (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid

(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid (PubChem CID 160548200) has the molecular formula C58H47B2Cl8F3N6O9 and a molecular weight of 1334.29 g/mol. Its IUPAC name is (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid.

Molecular Properties

• Compound Name: (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid
• PubChem CID: 160548200
• Molecular Formula: C58H47B2Cl8F3N6O9
• Molecular Weight: 1334.29 g/mol
• Exact Mass: 1330.11
• IUPAC Name: (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid
• SMILES: CC1(C)OB(O)c2cc(CN)c(Cl)cc21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)c(Cl)cc21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1
• InChI: InChI=1S/C29H21BCl4F3N3O4.C19H13Cl3N2O3.C10H13BClNO2/c1-27(2)17-11-19(31)14(8-18(17)30(42)43-27)13-38-26(41)24-6-5-16(23-4-3-7-40(23)24)22-12-28(44-39-22,29(35,36)37)15-9-20(32)25(34)21(33)10-15;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-10(2)7-4-9(12)6(5-13)3-8(7)11(14)15-10/h3-11,42H,12-13H2,1-2H3,(H,38,41);2-8H,9H2,1H3,(H,25,26);3-4,14H,5,13H2,1-2H3
• InChIKey: QXSBJJXAZVTGHD-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 203.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.29
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid?

The IUPAC name of (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid (CID 160548200) is (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid.

What is the SMILES notation for (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid?

The canonical SMILES for (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid is CC1(C)OB(O)c2cc(CN)c(Cl)cc21.CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)c(Cl)cc21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.

What is the InChIKey of (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid?

The InChIKey is QXSBJJXAZVTGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BCl4F3N3O4.C19H13Cl3N2O3.C10H13BClNO2/c1-27(2)17-11-19(31)14(8-18(17)30(42)43-27)13-38-26(41)24-6-5-16(23-4-3-7-40(23)24)22-12-28(44-39-22,29(35,36)37)15-9-20(32)25(34)21(33)10-15;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-10(2)7-4-9(12)6(5-13)3-8(7)11(14)15-10/h3-11,42H,12-13H2,1-2H3,(H,38,41);2-8H,9H2,1H3,(H,25,26);3-4,14H,5,13H2,1-2H3.

What are the key properties of (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid?

(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid has a molecular weight of 1334.29 g/mol, XLogP of 13.41, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methanamine;N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid is sourced from PubChem (CID 160548200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).