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

C22H20ClFN4O3 — CID 50780643

IUPACN-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESO=C(CNC(=O)c1ccc(-c2noc(C3CCCC3)n2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFN4O3/c23-17-11-16(9-10-18(17)24)26-19(29)12-25-21(30)14-7-5-13(6-8-14)20-27-22(31-28-20)15-3-1-2-4-15/h5-11,15H,1-4,12H2,(H,25,30)(H,26,29)
InChIKeyJPOCAWICIHFYMD-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.56
Rot. Bonds6

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

N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 50780643) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID50780643
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC NameN-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESO=C(CNC(=O)c1ccc(-c2noc(C3CCCC3)n2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFN4O3/c23-17-11-16(9-10-18(17)24)26-19(29)12-25-21(30)14-7-5-13(6-8-14)20-27-22(31-28-20)15-3-1-2-4-15/h5-11,15H,1-4,12H2,(H,25,30)(H,26,29)
InChIKeyJPOCAWICIHFYMD-UHFFFAOYSA-N
XLogP4.56
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclooctylamino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46323993
4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-(3-fluorophenyl)benzamide
CID 50767516
4-chloro-N-[3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041787
3-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 165487010
(2R)-N-(3-chloro-4-fluorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7262196
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110305572
(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7356807
N-[3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-difluorobenzamide
CID 53041769
N-(3-chloro-4-fluorophenyl)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3347014
4-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]benzamide
CID 50780617
4-chloro-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041742
N-[2-[4-[3-(4-acetamidophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 53130355

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide (CID 50780643) is N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide is O=C(CNC(=O)c1ccc(-c2noc(C3CCCC3)n2)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is JPOCAWICIHFYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-17-11-16(9-10-18(17)24)26-19(29)12-25-21(30)14-7-5-13(6-8-14)20-27-22(31-28-20)15-3-1-2-4-15/h5-11,15H,1-4,12H2,(H,25,30)(H,26,29).
What are the key properties of N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide?
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 442.88 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 50780643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).