N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide

C19H16BrFN4O3 — CID 50780452

IUPACN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCCc1nc(-c2ccc(C(=O)NCC(=O)Nc3ccc(Br)cc3F)cc2)no1
InChIInChI=1S/C19H16BrFN4O3/c1-2-17-24-18(25-28-17)11-3-5-12(6-4-11)19(27)22-10-16(26)23-15-8-7-13(20)9-14(15)21/h3-9H,2,10H2,1H3,(H,22,27)(H,23,26)
InChIKeyYUXSHVRGJXURSG-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.57
Rot. Bonds6

About N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide

N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 50780452) has the molecular formula C19H16BrFN4O3 and a molecular weight of 447.26 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID50780452
Molecular FormulaC19H16BrFN4O3
Molecular Weight447.26 g/mol
Exact Mass446.04
IUPAC NameN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCCc1nc(-c2ccc(C(=O)NCC(=O)Nc3ccc(Br)cc3F)cc2)no1
InChIInChI=1S/C19H16BrFN4O3/c1-2-17-24-18(25-28-17)11-3-5-12(6-4-11)19(27)22-10-16(26)23-15-8-7-13(20)9-14(15)21/h3-9H,2,10H2,1H3,(H,22,27)(H,23,26)
InChIKeyYUXSHVRGJXURSG-UHFFFAOYSA-N
XLogP3.57
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide (CID 50780452) is N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide is CCc1nc(-c2ccc(C(=O)NCC(=O)Nc3ccc(Br)cc3F)cc2)no1.
What is the InChIKey of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is YUXSHVRGJXURSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O3/c1-2-17-24-18(25-28-17)11-3-5-12(6-4-11)19(27)22-10-16(26)23-15-8-7-13(20)9-14(15)21/h3-9H,2,10H2,1H3,(H,22,27)(H,23,26).
What are the key properties of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide?
N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 447.26 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 50780452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).