2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide

C18H12BrClF3N3O2 — CID 118104920

IUPAC2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide
SMILESO=C(Nc1ccc(Cl)cn1)C(Cc1ccc(C(F)(F)F)o1)c1cncc(Br)c1
InChIInChI=1S/C18H12BrClF3N3O2/c19-11-5-10(7-24-8-11)14(6-13-2-3-15(28-13)18(21,22)23)17(27)26-16-4-1-12(20)9-25-16/h1-5,7-9,14H,6H2,(H,25,26,27)
InChIKeyKLHVMUWPFHRJOA-UHFFFAOYSA-N
MW474.66 g/mol
LogP5.47
Rot. Bonds5

About 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide

2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide (PubChem CID 118104920) has the molecular formula C18H12BrClF3N3O2 and a molecular weight of 474.66 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide
PubChem CID118104920
Molecular FormulaC18H12BrClF3N3O2
Molecular Weight474.66 g/mol
Exact Mass472.98
IUPAC Name2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide
SMILESO=C(Nc1ccc(Cl)cn1)C(Cc1ccc(C(F)(F)F)o1)c1cncc(Br)c1
InChIInChI=1S/C18H12BrClF3N3O2/c19-11-5-10(7-24-8-11)14(6-13-2-3-15(28-13)18(21,22)23)17(27)26-16-4-1-12(20)9-25-16/h1-5,7-9,14H,6H2,(H,25,26,27)
InChIKeyKLHVMUWPFHRJOA-UHFFFAOYSA-N
XLogP5.47
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide (CID 118104920) is 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide is O=C(Nc1ccc(Cl)cn1)C(Cc1ccc(C(F)(F)F)o1)c1cncc(Br)c1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide?
The InChIKey is KLHVMUWPFHRJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3N3O2/c19-11-5-10(7-24-8-11)14(6-13-2-3-15(28-13)18(21,22)23)17(27)26-16-4-1-12(20)9-25-16/h1-5,7-9,14H,6H2,(H,25,26,27).
What are the key properties of 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide?
2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide has a molecular weight of 474.66 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-N-(5-chloro-2-pyridinyl)-3-[5-(trifluoromethyl)furan-2-yl]propanamide is sourced from PubChem (CID 118104920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).