N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide

C20H18BrF2N3O2 — CID 55897003

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C20H18BrF2N3O2/c21-16-12-13(4-9-17(16)23)10-11-24-18(27)2-1-3-19-25-20(26-28-19)14-5-7-15(22)8-6-14/h4-9,12H,1-3,10-11H2,(H,24,27)
InChIKeyFPBGAHSISJRJJA-UHFFFAOYSA-N
MW450.28 g/mol
LogP4.46
Rot. Bonds8

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 55897003) has the molecular formula C20H18BrF2N3O2 and a molecular weight of 450.28 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
PubChem CID55897003
Molecular FormulaC20H18BrF2N3O2
Molecular Weight450.28 g/mol
Exact Mass449.06
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C20H18BrF2N3O2/c21-16-12-13(4-9-17(16)23)10-11-24-18(27)2-1-3-19-25-20(26-28-19)14-5-7-15(22)8-6-14/h4-9,12H,1-3,10-11H2,(H,24,27)
InChIKeyFPBGAHSISJRJJA-UHFFFAOYSA-N
XLogP4.46
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide (CID 55897003) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide is O=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The InChIKey is FPBGAHSISJRJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O2/c21-16-12-13(4-9-17(16)23)10-11-24-18(27)2-1-3-19-25-20(26-28-19)14-5-7-15(22)8-6-14/h4-9,12H,1-3,10-11H2,(H,24,27).
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 450.28 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 55897003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).