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

C29H22BCl3F3N3O4 — CID 158018790

IUPACN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3cccn4ccc(C5=NOC(c6cc(Cl)c(Cl)c(Cl)c6)(C(F)(F)F)C5)c34)ccc21
InChIInChI=1S/C29H22BCl3F3N3O4/c1-27(2)19-6-5-15(10-20(19)30(41)42-27)14-37-26(40)18-4-3-8-39-9-7-17(25(18)39)23-13-28(43-38-23,29(34,35)36)16-11-21(31)24(33)22(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)
InChIKeyFFUREAGSQFNWQP-UHFFFAOYSA-N
MW650.68 g/mol
LogP6.36
Rot. Bonds5

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

N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (PubChem CID 158018790) has the molecular formula C29H22BCl3F3N3O4 and a molecular weight of 650.68 g/mol. Its IUPAC name is N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
PubChem CID158018790
Molecular FormulaC29H22BCl3F3N3O4
Molecular Weight650.68 g/mol
Exact Mass649.07
IUPAC NameN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3cccn4ccc(C5=NOC(c6cc(Cl)c(Cl)c(Cl)c6)(C(F)(F)F)C5)c34)ccc21
InChIInChI=1S/C29H22BCl3F3N3O4/c1-27(2)19-6-5-15(10-20(19)30(41)42-27)14-37-26(40)18-4-3-8-39-9-7-17(25(18)39)23-13-28(43-38-23,29(34,35)36)16-11-21(31)24(33)22(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)
InChIKeyFFUREAGSQFNWQP-UHFFFAOYSA-N
XLogP6.36
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[2-Oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-5-[5-(trifluoromethyl)-5-(3,5-dichlorophenyl)-2-isoxazoline-3-yl]indolizine-8-carboxamide
CID 53252789
5-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-indolizine-8-carboxylic acid (2-methylthioethyl)-amide
CID 53252790
5-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-1,3-dimethylindolizine-8-carboxylic acid (2,2,2-trifluoroethyl)-amide
CID 53252836
5-(5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-((3,3-diethyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)methyl)indolizine-8-carboxamide
CID 71575728
8-[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-5-carboxamide
CID 71575729
N-((3,3-diethyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)methyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575730
N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575731
N-((3,3-bis(fluoromethyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)methyl)-5-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575779
N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-8-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575780
N-((3,3-bis(fluoromethyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)methyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575781
N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
CID 71575782
N-((1-hydroxy-1H-spiro[benzo[c][1,2]oxaborole-3,1'-cyclopentan]-6-yl)methyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575831

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The IUPAC name of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (CID 158018790) is N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The canonical SMILES for N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is CC1(C)OB(O)c2cc(CNC(=O)c3cccn4ccc(C5=NOC(c6cc(Cl)c(Cl)c(Cl)c6)(C(F)(F)F)C5)c34)ccc21.
What is the InChIKey of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The InChIKey is FFUREAGSQFNWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BCl3F3N3O4/c1-27(2)19-6-5-15(10-20(19)30(41)42-27)14-37-26(40)18-4-3-8-39-9-7-17(25(18)39)23-13-28(43-38-23,29(34,35)36)16-11-21(31)24(33)22(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40).
What are the key properties of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide has a molecular weight of 650.68 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is sourced from PubChem (CID 158018790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).