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

C31H26BCl3F3N3O4 — CID 71575948

IUPACN-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC(C)(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)n2cccc12)c1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C31H26BCl3F3N3O4/c1-28(2,16-7-9-19-20(12-16)32(43)44-29(19,3)4)39-27(42)18-8-10-25(41-11-5-6-24(18)41)23-15-30(45-40-23,31(36,37)38)17-13-21(33)26(35)22(34)14-17/h5-14,43H,15H2,1-4H3,(H,39,42)
InChIKeyGIDKINZEUWZNPD-UHFFFAOYSA-N
MW678.73 g/mol
LogP7.10
Rot. Bonds5

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

N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (PubChem CID 71575948) has the molecular formula C31H26BCl3F3N3O4 and a molecular weight of 678.73 g/mol. Its IUPAC name is N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
PubChem CID71575948
Molecular FormulaC31H26BCl3F3N3O4
Molecular Weight678.73 g/mol
Exact Mass677.10
IUPAC NameN-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC(C)(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)n2cccc12)c1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C31H26BCl3F3N3O4/c1-28(2,16-7-9-19-20(12-16)32(43)44-29(19,3)4)39-27(42)18-8-10-25(41-11-5-6-24(18)41)23-15-30(45-40-23,31(36,37)38)17-13-21(33)26(35)22(34)14-17/h5-14,43H,15H2,1-4H3,(H,39,42)
InChIKeyGIDKINZEUWZNPD-UHFFFAOYSA-N
XLogP7.10
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 57.10
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-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The IUPAC name of N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (CID 71575948) is N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.
What is the SMILES notation for N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The canonical SMILES for N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is CC(C)(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)n2cccc12)c1ccc2c(c1)B(O)OC2(C)C.
What is the InChIKey of N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The InChIKey is GIDKINZEUWZNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BCl3F3N3O4/c1-28(2,16-7-9-19-20(12-16)32(43)44-29(19,3)4)39-27(42)18-8-10-25(41-11-5-6-24(18)41)23-15-30(45-40-23,31(36,37)38)17-13-21(33)26(35)22(34)14-17/h5-14,43H,15H2,1-4H3,(H,39,42).
What are the key properties of N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide has a molecular weight of 678.73 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)propan-2-yl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is sourced from PubChem (CID 71575948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).