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

C20H18BF3N2O5 — CID 90461993

IUPACN-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide
SMILESCc1c(OCC(C)(C#N)NC(=O)c2ccccc2OC(F)(F)F)ccc2c1B(O)OC2
InChIInChI=1S/C20H18BF3N2O5/c1-12-15(8-7-13-9-30-21(28)17(12)13)29-11-19(2,10-25)26-18(27)14-5-3-4-6-16(14)31-20(22,23)24/h3-8,28H,9,11H2,1-2H3,(H,26,27)
InChIKeyNZIBFLLYPNVARS-UHFFFAOYSA-N
MW434.18 g/mol
LogP2.20
Rot. Bonds6

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

N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 90461993) has the molecular formula C20H18BF3N2O5 and a molecular weight of 434.18 g/mol. Its IUPAC name is N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide
PubChem CID90461993
Molecular FormulaC20H18BF3N2O5
Molecular Weight434.18 g/mol
Exact Mass434.13
IUPAC NameN-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide
SMILESCc1c(OCC(C)(C#N)NC(=O)c2ccccc2OC(F)(F)F)ccc2c1B(O)OC2
InChIInChI=1S/C20H18BF3N2O5/c1-12-15(8-7-13-9-30-21(28)17(12)13)29-11-19(2,10-25)26-18(27)14-5-3-4-6-16(14)31-20(22,23)24/h3-8,28H,9,11H2,1-2H3,(H,26,27)
InChIKeyNZIBFLLYPNVARS-UHFFFAOYSA-N
XLogP2.20
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 52.20
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-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 86304856
N-(2-cyano-1-methoxypropan-2-yl)-2-(trifluoromethoxy)benzamide
CID 75497344
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-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 86304691
2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90458531
N-(2-cyanobutan-2-yl)-2-(difluoromethoxy)benzamide
CID 61119977
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
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-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide (CID 90461993) is N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide is Cc1c(OCC(C)(C#N)NC(=O)c2ccccc2OC(F)(F)F)ccc2c1B(O)OC2.
What is the InChIKey of N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is NZIBFLLYPNVARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BF3N2O5/c1-12-15(8-7-13-9-30-21(28)17(12)13)29-11-19(2,10-25)26-18(27)14-5-3-4-6-16(14)31-20(22,23)24/h3-8,28H,9,11H2,1-2H3,(H,26,27).
What are the key properties of N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide?
N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 434.18 g/mol, XLogP of 2.20, 6 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-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90461993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).