N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide

C25H20BF3N2O5 — CID 86304856

IUPACN-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(COc1ccc2c(c1-c1ccccc1)B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H20BF3N2O5/c1-24(14-30,31-23(32)17-7-10-19(11-8-17)36-25(27,28)29)15-34-20-12-9-18-13-35-26(33)22(18)21(20)16-5-3-2-4-6-16/h2-12,33H,13,15H2,1H3,(H,31,32)
InChIKeyOONJIRYLEZIKJF-UHFFFAOYSA-N
MW496.25 g/mol
LogP3.56
Rot. Bonds7

About N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide

N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 86304856) has the molecular formula C25H20BF3N2O5 and a molecular weight of 496.25 g/mol. Its IUPAC name is N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID86304856
Molecular FormulaC25H20BF3N2O5
Molecular Weight496.25 g/mol
Exact Mass496.14
IUPAC NameN-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(COc1ccc2c(c1-c1ccccc1)B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H20BF3N2O5/c1-24(14-30,31-23(32)17-7-10-19(11-8-17)36-25(27,28)29)15-34-20-12-9-18-13-35-26(33)22(18)21(20)16-5-3-2-4-6-16/h2-12,33H,13,15H2,1H3,(H,31,32)
InChIKeyOONJIRYLEZIKJF-UHFFFAOYSA-N
XLogP3.56
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672602
tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate
CID 123363005
N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 90461993
N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 86304691
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672732
N-[(2S)-2-cyano-1-[3-[(2R)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672730
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 86304856) is N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C#N)(COc1ccc2c(c1-c1ccccc1)B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is OONJIRYLEZIKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BF3N2O5/c1-24(14-30,31-23(32)17-7-10-19(11-8-17)36-25(27,28)29)15-34-20-12-9-18-13-35-26(33)22(18)21(20)16-5-3-2-4-6-16/h2-12,33H,13,15H2,1H3,(H,31,32).
What are the key properties of N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 496.25 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86304856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).