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

C19H15BF3N3O7 — CID 124672602

IUPACN-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESC[C@](C#N)(COc1ccc2c(c1[N+](=O)[O-])B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15BF3N3O7/c1-18(9-24,25-17(27)11-2-5-13(6-3-11)33-19(21,22)23)10-31-14-7-4-12-8-32-20(28)15(12)16(14)26(29)30/h2-7,28H,8,10H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyYHUHLJNRJYSCFE-SFHVURJKSA-N
MW465.15 g/mol
LogP1.80
Rot. Bonds7

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

N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 124672602) has the molecular formula C19H15BF3N3O7 and a molecular weight of 465.15 g/mol. Its IUPAC name is N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID124672602
Molecular FormulaC19H15BF3N3O7
Molecular Weight465.15 g/mol
Exact Mass465.10
IUPAC NameN-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESC[C@](C#N)(COc1ccc2c(c1[N+](=O)[O-])B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15BF3N3O7/c1-18(9-24,25-17(27)11-2-5-13(6-3-11)33-19(21,22)23)10-31-14-7-4-12-8-32-20(28)15(12)16(14)26(29)30/h2-7,28H,8,10H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyYHUHLJNRJYSCFE-SFHVURJKSA-N
XLogP1.80
TPSA143.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.15
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
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-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
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-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 123711188
[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate
CID 129169383

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 124672602) is N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide is C[C@](C#N)(COc1ccc2c(c1[N+](=O)[O-])B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is YHUHLJNRJYSCFE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15BF3N3O7/c1-18(9-24,25-17(27)11-2-5-13(6-3-11)33-19(21,22)23)10-31-14-7-4-12-8-32-20(28)15(12)16(14)26(29)30/h2-7,28H,8,10H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 465.15 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 124672602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).