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

C20H15BF4N2O4S — CID 46897163

IUPAC[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1
InChIInChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28)
InChIKeyAEDMWJARWOMJKQ-UHFFFAOYSA-N
MW466.22 g/mol
LogP3.34
Rot. Bonds7

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

[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 46897163) has the molecular formula C20H15BF4N2O4S and a molecular weight of 466.22 g/mol. Its IUPAC name is [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID46897163
Molecular FormulaC20H15BF4N2O4S
Molecular Weight466.22 g/mol
Exact Mass466.08
IUPAC Name[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1
InChIInChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28)
InChIKeyAEDMWJARWOMJKQ-UHFFFAOYSA-N
XLogP3.34
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.22
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid (CID 46897163) is [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid is O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1.
What is the InChIKey of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is AEDMWJARWOMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BF4N2O4S/c22-14-2-4-15(5-3-14)27-19(28)12-1-8-18(26-10-12)32-11-13-9-16(31-20(23,24)25)6-7-17(13)21(29)30/h1-10,29-30H,11H2,(H,27,28).
What are the key properties of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid?
[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 466.22 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 46897163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).