N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid

C15H13BF3N3O2 — CID 166502190

IUPACN-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid
SMILESCOc1ccnc(N(B(C)O)c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C15H13BF3N3O2/c1-16(23)22(11-5-3-10(4-6-11)15(17,18)19)14-12(9-20)13(24-2)7-8-21-14/h3-8,23H,1-2H3
InChIKeyKLTDKRMOXNVZCE-UHFFFAOYSA-N
MW335.09 g/mol
LogP3.23
Rot. Bonds4

About N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid

N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid (PubChem CID 166502190) has the molecular formula C15H13BF3N3O2 and a molecular weight of 335.09 g/mol. Its IUPAC name is N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid.

Molecular Properties

Compound NameN-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid
PubChem CID166502190
Molecular FormulaC15H13BF3N3O2
Molecular Weight335.09 g/mol
Exact Mass335.11
IUPAC NameN-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid
SMILESCOc1ccnc(N(B(C)O)c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C15H13BF3N3O2/c1-16(23)22(11-5-3-10(4-6-11)15(17,18)19)14-12(9-20)13(24-2)7-8-21-14/h3-8,23H,1-2H3
InChIKeyKLTDKRMOXNVZCE-UHFFFAOYSA-N
XLogP3.23
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.09
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-N-(3-cyano-4-methoxy-2-pyridinyl)acetamide
CID 170856608
3-cyano-4-methoxypyridine-2-carboxylic acid
CID 130966526
4-methoxy-3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine
CID 134628418
2-(4-fluorophenoxy)-4-methoxypyridine-3-carbonitrile
CID 1484341
2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonitrile
CID 122686095
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-(2-fluorophenyl)-4-methoxypyridine-3-carbonitrile
CID 72942917
6-methoxy-4-methylquinoline-5-carbonitrile
CID 82573234
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 54212873
2-cyano-N-[2-methoxy-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 112523297
2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031244

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid?
The IUPAC name of N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid (CID 166502190) is N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid.
What is the SMILES notation for N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid?
The canonical SMILES for N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid is COc1ccnc(N(B(C)O)c2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid?
The InChIKey is KLTDKRMOXNVZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BF3N3O2/c1-16(23)22(11-5-3-10(4-6-11)15(17,18)19)14-12(9-20)13(24-2)7-8-21-14/h3-8,23H,1-2H3.
What are the key properties of N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid?
N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid has a molecular weight of 335.09 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methoxy-2-pyridinyl)-methyl-N-[4-(trifluoromethyl)phenyl]boronamidic acid is sourced from PubChem (CID 166502190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).