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

C29H24Cl2FN5O4 — CID 25152400

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

3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 25152400) has the molecular formula C29H24Cl2FN5O4 and a molecular weight of 596.45 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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzamide
• PubChem CID: 25152400
• Molecular Formula: C29H24Cl2FN5O4
• Molecular Weight: 596.45 g/mol
• Exact Mass: 595.12
• IUPAC Name: 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(C(=O)NCCN5CCOCC5)c4)o3)c2F)c1
• InChI: InChI=1S/C29H24Cl2FN5O4/c30-22-12-18(17-33)13-23(16-22)40-27-24(31)5-4-19(26(27)32)15-25-35-36-29(41-25)21-3-1-2-20(14-21)28(38)34-6-7-37-8-10-39-11-9-37/h1-5,12-14,16H,6-11,15H2,(H,34,38)
• InChIKey: KFCNYXQKHWJXFF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzamide (CID 25152400) is 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)benzamide is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(C(=O)NCCN5CCOCC5)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-morpholin-4-ylethyl)benzamide?

The InChIKey is KFCNYXQKHWJXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O4/c30-22-12-18(17-33)13-23(16-22)40-27-24(31)5-4-19(26(27)32)15-25-35-36-29(41-25)21-3-1-2-20(14-21)28(38)34-6-7-37-8-10-39-11-9-37/h1-5,12-14,16H,6-11,15H2,(H,34,38).

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-morpholin-4-ylethyl)benzamide?

3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 596.45 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 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-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 25152400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).