[2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid

C13H10BF3N2O5 — CID 166432437

IUPAC[2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2ncoc2C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C13H10BF3N2O5/c15-13(16,17)11-10(19-6-24-11)4-18-12(21)7-1-2-9(14(22)23)8(3-7)5-20/h1-3,5-6,22-23H,4H2,(H,18,21)
InChIKeyPHKIIGHADWZTGZ-UHFFFAOYSA-N
MW342.04 g/mol
LogP0.12
Rot. Bonds5

About [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid

[2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid (PubChem CID 166432437) has the molecular formula C13H10BF3N2O5 and a molecular weight of 342.04 g/mol. Its IUPAC name is [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid
PubChem CID166432437
Molecular FormulaC13H10BF3N2O5
Molecular Weight342.04 g/mol
Exact Mass342.06
IUPAC Name[2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2ncoc2C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C13H10BF3N2O5/c15-13(16,17)11-10(19-6-24-11)4-18-12(21)7-1-2-9(14(22)23)8(3-7)5-20/h1-3,5-6,22-23H,4H2,(H,18,21)
InChIKeyPHKIIGHADWZTGZ-UHFFFAOYSA-N
XLogP0.12
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.04
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
CID 166430834
[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
CID 166430536
[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid
CID 166432569
[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
CID 57497293
[2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid
CID 166430542
[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid
CID 131746824
[4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid
CID 166430782
3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid
CID 174075137
3-[(3-methyl-2-pyridinyl)methylcarbamoyl]benzoic acid
CID 63309087
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 178053092
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid (CID 166432437) is [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid is O=Cc1cc(C(=O)NCc2ncoc2C(F)(F)F)ccc1B(O)O.
What is the InChIKey of [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid?
The InChIKey is PHKIIGHADWZTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF3N2O5/c15-13(16,17)11-10(19-6-24-11)4-18-12(21)7-1-2-9(14(22)23)8(3-7)5-20/h1-3,5-6,22-23H,4H2,(H,18,21).
What are the key properties of [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid?
[2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid has a molecular weight of 342.04 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 166432437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).