[2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid

C20H16BF3N2O4S — CID 59446381

IUPAC[2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C20H16BF3N2O4S/c22-20(23,24)30-16-8-6-15(7-9-16)26-19(27)13-5-10-18(25-11-13)31-12-14-3-1-2-4-17(14)21(28)29/h1-11,28-29H,12H2,(H,26,27)
InChIKeyPXFGEOGWPQQGBH-UHFFFAOYSA-N
MW448.23 g/mol
LogP3.20
Rot. Bonds7

About [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid

[2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 59446381) has the molecular formula C20H16BF3N2O4S and a molecular weight of 448.23 g/mol. Its IUPAC name is [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID59446381
Molecular FormulaC20H16BF3N2O4S
Molecular Weight448.23 g/mol
Exact Mass448.09
IUPAC Name[2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C20H16BF3N2O4S/c22-20(23,24)30-16-8-6-15(7-9-16)26-19(27)13-5-10-18(25-11-13)31-12-14-3-1-2-4-17(14)21(28)29/h1-11,28-29H,12H2,(H,26,27)
InChIKeyPXFGEOGWPQQGBH-UHFFFAOYSA-N
XLogP3.20
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731
N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46896784
[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]oxymethyl]phenyl]boronic acid
CID 59446426
N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897352
N-(4-fluorophenyl)-6-(2-phenoxyethylsulfanyl)pyridine-3-carboxamide
CID 46896585
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
6-[2-[(4-ethoxybenzoyl)amino]ethylsulfanyl]-N-phenylpyridine-3-carboxamide
CID 50843863
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132
N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 160971562
N-[4-[2-(hydroxyamino)-2-oxo-1-phenylethyl]phenyl]-4-(trifluoromethoxy)benzamide
CID 87444403
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 59446381) is [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1.
What is the InChIKey of [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is PXFGEOGWPQQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BF3N2O4S/c22-20(23,24)30-16-8-6-15(7-9-16)26-19(27)13-5-10-18(25-11-13)31-12-14-3-1-2-4-17(14)21(28)29/h1-11,28-29H,12H2,(H,26,27).
What are the key properties of [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 448.23 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 59446381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).