3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C18H12ClF4N3O2 — CID 25034205

IUPAC3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12ClF4N3O2/c19-14-9-11(20)3-6-13(14)17-25-16(28-26-17)8-7-15(27)24-12-4-1-10(2-5-12)18(21,22)23/h1-6,9H,7-8H2,(H,24,27)
InChIKeyJQBYRVOBEAOVDD-UHFFFAOYSA-N
MW413.76 g/mol
LogP5.12
Rot. Bonds5

About 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 25034205) has the molecular formula C18H12ClF4N3O2 and a molecular weight of 413.76 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID25034205
Molecular FormulaC18H12ClF4N3O2
Molecular Weight413.76 g/mol
Exact Mass413.06
IUPAC Name3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12ClF4N3O2/c19-14-9-11(20)3-6-13(14)17-25-16(28-26-17)8-7-15(27)24-12-4-1-10(2-5-12)18(21,22)23/h1-6,9H,7-8H2,(H,24,27)
InChIKeyJQBYRVOBEAOVDD-UHFFFAOYSA-N
XLogP5.12
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.76
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chlorophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 44091571
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide
CID 649642
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 1869495
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide
CID 3576193
4-(3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl)-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955923
3-(3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-N-(4-isopropylphenyl)propanamide
CID 25033942
N-(2-Chloro-4-(trifluoromethyl)phenyl)-3-(3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)propanamide
CID 25033943
3-(3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)propanamide
CID 25034003
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]propanamide
CID 25034206
1-(4-Chloro-3-(trifluoromethyl)phenyl)-4-(3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidine
CID 44578143
1-(4-Chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 44091572
US11066396, Example 14
CID 132258359

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 25034205) is 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JQBYRVOBEAOVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O2/c19-14-9-11(20)3-6-13(14)17-25-16(28-26-17)8-7-15(27)24-12-4-1-10(2-5-12)18(21,22)23/h1-6,9H,7-8H2,(H,24,27).
What are the key properties of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 413.76 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 25034205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).