3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide

C26H19Cl2FN4O5 — CID 25152205

About 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide

3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide (PubChem CID 25152205) has the molecular formula C26H19Cl2FN4O5 and a molecular weight of 557.37 g/mol. Its IUPAC name is 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide
• PubChem CID: 25152205
• Molecular Formula: C26H19Cl2FN4O5
• Molecular Weight: 557.37 g/mol
• Exact Mass: 556.07
• IUPAC Name: 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide
• SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(C(=O)NCC(O)CO)c4)o3)c2F)c1
• InChI: InChI=1S/C26H19Cl2FN4O5/c27-18-6-14(11-30)7-20(10-18)37-24-21(28)5-4-15(23(24)29)9-22-32-33-26(38-22)17-3-1-2-16(8-17)25(36)31-12-19(35)13-34/h1-8,10,19,34-35H,9,12-13H2,(H,31,36)
• InChIKey: DBSRNGCAGOQFPP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 141.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.37
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide?

The IUPAC name of 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide (CID 25152205) is 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide.

What is the SMILES notation for 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide?

The canonical SMILES for 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(C(=O)NCC(O)CO)c4)o3)c2F)c1.

What is the InChIKey of 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide?

The InChIKey is DBSRNGCAGOQFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O5/c27-18-6-14(11-30)7-20(10-18)37-24-21(28)5-4-15(23(24)29)9-22-32-33-26(38-22)17-3-1-2-16(8-17)25(36)31-12-19(35)13-34/h1-8,10,19,34-35H,9,12-13H2,(H,31,36).

What are the key properties of 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide?

3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide has a molecular weight of 557.37 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide is sourced from PubChem (CID 25152205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).