3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide

C20H13Cl2FN4O2 — CID 25033940

IUPAC3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1
InChIInChI=1S/C20H13Cl2FN4O2/c21-12-1-4-17-11(7-12)8-14(10-24-17)25-18(28)5-6-19-26-20(27-29-19)15-3-2-13(23)9-16(15)22/h1-4,7-10H,5-6H2,(H,25,28)
InChIKeyWKGLRZUKOWJGKM-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.30
Rot. Bonds5

About 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide

3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide (PubChem CID 25033940) has the molecular formula C20H13Cl2FN4O2 and a molecular weight of 431.25 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide.

Molecular Properties

Compound Name3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide
PubChem CID25033940
Molecular FormulaC20H13Cl2FN4O2
Molecular Weight431.25 g/mol
Exact Mass430.04
IUPAC Name3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1
InChIInChI=1S/C20H13Cl2FN4O2/c21-12-1-4-17-11(7-12)8-14(10-24-17)25-18(28)5-6-19-26-20(27-29-19)15-3-2-13(23)9-16(15)22/h1-4,7-10H,5-6H2,(H,25,28)
InChIKeyWKGLRZUKOWJGKM-UHFFFAOYSA-N
XLogP5.30
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(6-chloroquinolin-3-yl)propanamide?
The IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide (CID 25033940) is 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide.
What is the SMILES notation for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide?
The canonical SMILES for 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide is O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1.
What is the InChIKey of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide?
The InChIKey is WKGLRZUKOWJGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN4O2/c21-12-1-4-17-11(7-12)8-14(10-24-17)25-18(28)5-6-19-26-20(27-29-19)15-3-2-13(23)9-16(15)22/h1-4,7-10H,5-6H2,(H,25,28).
What are the key properties of 3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide?
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(6-chloroquinolin-3-yl)propanamide has a molecular weight of 431.25 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(6-chloroquinolin-3-yl)propanamide is sourced from PubChem (CID 25033940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).