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

C18H11Cl2F4N3O2 — CID 25033943

IUPAC3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H11Cl2F4N3O2/c19-12-8-10(21)2-3-11(12)17-26-16(29-27-17)6-5-15(28)25-14-4-1-9(7-13(14)20)18(22,23)24/h1-4,7-8H,5-6H2,(H,25,28)
InChIKeyWXRLDKFKDMBCCE-UHFFFAOYSA-N
MW448.20 g/mol
LogP5.77
Rot. Bonds5

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

3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 25033943) has the molecular formula C18H11Cl2F4N3O2 and a molecular weight of 448.20 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID25033943
Molecular FormulaC18H11Cl2F4N3O2
Molecular Weight448.20 g/mol
Exact Mass447.02
IUPAC Name3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H11Cl2F4N3O2/c19-12-8-10(21)2-3-11(12)17-26-16(29-27-17)6-5-15(28)25-14-4-1-9(7-13(14)20)18(22,23)24/h1-4,7-8H,5-6H2,(H,25,28)
InChIKeyWXRLDKFKDMBCCE-UHFFFAOYSA-N
XLogP5.77
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.20
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide (CID 25033943) is 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is WXRLDKFKDMBCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F4N3O2/c19-12-8-10(21)2-3-11(12)17-26-16(29-27-17)6-5-15(28)25-14-4-1-9(7-13(14)20)18(22,23)24/h1-4,7-8H,5-6H2,(H,25,28).
What are the key properties of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide?
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 448.20 g/mol, XLogP of 5.77, 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-[2-chloro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 25033943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).