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

C31H26BCl3F3N3O4 — CID 71575731

IUPACN-[(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
SMILESCCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21
InChIInChI=1S/C31H26BCl3F3N3O4/c1-3-29(4-2)20-9-7-17(12-21(20)32(43)44-29)16-39-28(42)26-10-8-19(25-6-5-11-41(25)26)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)
InChIKeyAOCHAYJYJHJKGJ-UHFFFAOYSA-N
MW678.73 g/mol
LogP7.14
Rot. Bonds7

About 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

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 (PubChem CID 71575731) has the molecular formula C31H26BCl3F3N3O4 and a molecular weight of 678.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID71575731
Molecular FormulaC31H26BCl3F3N3O4
Molecular Weight678.73 g/mol
Exact Mass677.10
IUPAC NameN-[(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
SMILESCCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21
InChIInChI=1S/C31H26BCl3F3N3O4/c1-3-29(4-2)20-9-7-17(12-21(20)32(43)44-29)16-39-28(42)26-10-8-19(25-6-5-11-41(25)26)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)
InChIKeyAOCHAYJYJHJKGJ-UHFFFAOYSA-N
XLogP7.14
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 57.14
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21.
What is the InChIKey of 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?
The InChIKey is AOCHAYJYJHJKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BCl3F3N3O4/c1-3-29(4-2)20-9-7-17(12-21(20)32(43)44-29)16-39-28(42)26-10-8-19(25-6-5-11-41(25)26)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 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?
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 has a molecular weight of 678.73 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71575731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).