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

C29H22BCl3F3N3O4 — CID 71576426

IUPACN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NO[C@](c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21
InChIInChI=1S/C29H22BCl3F3N3O4/c1-27(2)18-7-5-15(10-19(18)30(41)42-27)14-37-26(40)24-8-6-17(23-4-3-9-39(23)24)22-13-28(43-38-22,29(34,35)36)16-11-20(31)25(33)21(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)/t28-/m1/s1
InChIKeyONAZGIICBUNCDQ-MUUNZHRXSA-N
MW650.68 g/mol
LogP6.36
Rot. Bonds5

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

N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide (PubChem CID 71576426) 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]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
PubChem CID71576426
Molecular FormulaC29H22BCl3F3N3O4
Molecular Weight650.68 g/mol
Exact Mass649.07
IUPAC NameN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NO[C@](c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21
InChIInChI=1S/C29H22BCl3F3N3O4/c1-27(2)18-7-5-15(10-19(18)30(41)42-27)14-37-26(40)24-8-6-17(23-4-3-9-39(23)24)22-13-28(43-38-22,29(34,35)36)16-11-20(31)25(33)21(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)/t28-/m1/s1
InChIKeyONAZGIICBUNCDQ-MUUNZHRXSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The IUPAC name of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide (CID 71576426) is N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The canonical SMILES for N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide is CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NO[C@](c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)ccc21.
What is the InChIKey of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The InChIKey is ONAZGIICBUNCDQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H22BCl3F3N3O4/c1-27(2)18-7-5-15(10-19(18)30(41)42-27)14-37-26(40)24-8-6-17(23-4-3-9-39(23)24)22-13-28(43-38-22,29(34,35)36)16-11-20(31)25(33)21(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)/t28-/m1/s1.
What are the key properties of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-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]-8-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide is sourced from PubChem (CID 71576426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).