3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C20H16ClF3N4O4 — CID 17083705

IUPAC3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1cccc(C(F)(F)F)c1)NCCNC(=O)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H16ClF3N4O4/c21-14-5-1-3-12(9-14)17-27-19(32-28-17)18(30)26-8-7-25-16(29)11-31-15-6-2-4-13(10-15)20(22,23)24/h1-6,9-10H,7-8,11H2,(H,25,29)(H,26,30)
InChIKeyFDJKWPBHXJBQFS-UHFFFAOYSA-N
MW468.82 g/mol
LogP3.33
Rot. Bonds8

About 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083705) has the molecular formula C20H16ClF3N4O4 and a molecular weight of 468.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083705
Molecular FormulaC20H16ClF3N4O4
Molecular Weight468.82 g/mol
Exact Mass468.08
IUPAC Name3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1cccc(C(F)(F)F)c1)NCCNC(=O)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H16ClF3N4O4/c21-14-5-1-3-12(9-14)17-27-19(32-28-17)18(30)26-8-7-25-16(29)11-31-15-6-2-4-13(10-15)20(22,23)24/h1-6,9-10H,7-8,11H2,(H,25,29)(H,26,30)
InChIKeyFDJKWPBHXJBQFS-UHFFFAOYSA-N
XLogP3.33
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083697
N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083186
N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083706
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6472271
N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083877
N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083198
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083196
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083919
3-(3-chlorophenyl)-N-[2-(thiophene-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083702
3-(4-methylphenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083485
3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084755
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083705) is 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(COc1cccc(C(F)(F)F)c1)NCCNC(=O)c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is FDJKWPBHXJBQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O4/c21-14-5-1-3-12(9-14)17-27-19(32-28-17)18(30)26-8-7-25-16(29)11-31-15-6-2-4-13(10-15)20(22,23)24/h1-6,9-10H,7-8,11H2,(H,25,29)(H,26,30).
What are the key properties of 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 468.82 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).