N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide

C21H20ClFN4O3 — CID 55690826

IUPACN-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)C(=O)CCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H20ClFN4O3/c1-27(13-18(28)24-17-5-2-4-15(22)12-17)20(29)7-3-6-19-25-21(26-30-19)14-8-10-16(23)11-9-14/h2,4-5,8-12H,3,6-7,13H2,1H3,(H,24,28)
InChIKeyGZWPDFITGHEAIR-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.95
Rot. Bonds8

About N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide

N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide (PubChem CID 55690826) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide
PubChem CID55690826
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC NameN-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)C(=O)CCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H20ClFN4O3/c1-27(13-18(28)24-17-5-2-4-15(22)12-17)20(29)7-3-6-19-25-21(26-30-19)14-8-10-16(23)11-9-14/h2,4-5,8-12H,3,6-7,13H2,1H3,(H,24,28)
InChIKeyGZWPDFITGHEAIR-UHFFFAOYSA-N
XLogP3.95
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38886325
N-(3-chlorophenyl)-3-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 137026775
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55686757
N-[2-(3-chlorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 27838881
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101498
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 39705764
N-ethyl-3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 46616250
N-[3-(diethylaminomethyl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 38747951
3-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 119294381
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9181748
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3,3,3-trifluoropropyl)butanamide
CID 86833646
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 55500294

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide?
The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide (CID 55690826) is N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide.
What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide?
The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide is CN(CC(=O)Nc1cccc(Cl)c1)C(=O)CCCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide?
The InChIKey is GZWPDFITGHEAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-27(13-18(28)24-17-5-2-4-15(22)12-17)20(29)7-3-6-19-25-21(26-30-19)14-8-10-16(23)11-9-14/h2,4-5,8-12H,3,6-7,13H2,1H3,(H,24,28).
What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide?
N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide has a molecular weight of 430.87 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloroanilino)-2-oxoethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutanamide is sourced from PubChem (CID 55690826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).