[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid

C14H12BF3N2O3 — CID 153485953

IUPAC[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B(O)O
InChIInChI=1S/C14H12BF3N2O3/c1-8-12(15(22)23)6-11(7-19-8)20-13(21)9-3-2-4-10(5-9)14(16,17)18/h2-7,22-23H,1H3,(H,20,21)
InChIKeyMNWIUGMAHQVCLZ-UHFFFAOYSA-N
MW324.07 g/mol
LogP1.34
Rot. Bonds3

About [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid

[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid (PubChem CID 153485953) has the molecular formula C14H12BF3N2O3 and a molecular weight of 324.07 g/mol. Its IUPAC name is [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
PubChem CID153485953
Molecular FormulaC14H12BF3N2O3
Molecular Weight324.07 g/mol
Exact Mass324.09
IUPAC Name[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B(O)O
InChIInChI=1S/C14H12BF3N2O3/c1-8-12(15(22)23)6-11(7-19-8)20-13(21)9-3-2-4-10(5-9)14(16,17)18/h2-7,22-23H,1H3,(H,20,21)
InChIKeyMNWIUGMAHQVCLZ-UHFFFAOYSA-N
XLogP1.34
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684237
N-[5-[6-(ethylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 166656717
N-methyl-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]pyridine-2-carboxamide
CID 168930262
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 43429418
N-[5-[(5aS,7R)-7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271973
N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 153425490
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-(5-amino-3-methyl-2-pyridinyl)-3-(trifluoromethyl)benzamide
CID 115910718
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
N-(2-chloro-5-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide
CID 102979678
N-[5-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271912

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid?
The IUPAC name of [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid (CID 153485953) is [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid.
What is the SMILES notation for [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid?
The canonical SMILES for [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B(O)O.
What is the InChIKey of [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid?
The InChIKey is MNWIUGMAHQVCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF3N2O3/c1-8-12(15(22)23)6-11(7-19-8)20-13(21)9-3-2-4-10(5-9)14(16,17)18/h2-7,22-23H,1H3,(H,20,21).
What are the key properties of [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid?
[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid has a molecular weight of 324.07 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid is sourced from PubChem (CID 153485953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).