[5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid

C19H13BClF3N2O4 — CID 132569642

IUPAC[5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid
SMILESO=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H13BClF3N2O4/c21-13-4-7-16(15(9-13)20(28)29)26-18(27)11-1-8-17(25-10-11)30-14-5-2-12(3-6-14)19(22,23)24/h1-10,28-29H,(H,26,27)
InChIKeyPDMXSCCBEBCTGX-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.48
Rot. Bonds5

About [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid

[5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid (PubChem CID 132569642) has the molecular formula C19H13BClF3N2O4 and a molecular weight of 436.58 g/mol. Its IUPAC name is [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid
PubChem CID132569642
Molecular FormulaC19H13BClF3N2O4
Molecular Weight436.58 g/mol
Exact Mass436.06
IUPAC Name[5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid
SMILESO=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H13BClF3N2O4/c21-13-4-7-16(15(9-13)20(28)29)26-18(27)11-1-8-17(25-10-11)30-14-5-2-12(3-6-14)19(22,23)24/h1-10,28-29H,(H,26,27)
InChIKeyPDMXSCCBEBCTGX-UHFFFAOYSA-N
XLogP3.48
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diflufenican
CID 91735
6-(4-((Phenethylamino)methyl)phenoxy)nicotinamide
CID 44434058
6-(4-(2-(Benzylamino)ethyl)phenoxy)nicotinamide
CID 44434057
6-(4-(3-(Benzylamino)propyl)phenoxy)nicotinamide
CID 44434946
6-(4-((Benzylamino)methyl)phenoxy)nicotinamide
CID 44434949
N-[4-(2-Chloro-benzyloxy)-phenyl]-nicotinamide
CID 803928
N-(2,4-dichlorobenzyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 16725813
N-methyl-6-(4-((phenethylamino)methyl)phenoxy)nicotinamide
CID 44434940
N-ethyl-6-(4-((phenethylamino)methyl)phenoxy)nicotinamide
CID 44434941
N-isopropyl-6-(4-((phenethylamino)methyl)phenoxy)nicotinamide
CID 44434942
6-(4-(2-(Phenethylamino)ethyl)phenoxy)nicotinamide
CID 44434944
6-(4-(2-(3-Phenylpropylamino)ethyl)phenoxy)nicotinamide
CID 44434945

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid?
The IUPAC name of [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid (CID 132569642) is [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid.
What is the SMILES notation for [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid?
The canonical SMILES for [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid is O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid?
The InChIKey is PDMXSCCBEBCTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BClF3N2O4/c21-13-4-7-16(15(9-13)20(28)29)26-18(27)11-1-8-17(25-10-11)30-14-5-2-12(3-6-14)19(22,23)24/h1-10,28-29H,(H,26,27).
What are the key properties of [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid?
[5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid has a molecular weight of 436.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid is sourced from PubChem (CID 132569642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).