1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide

C22H22ClN5O4 — CID 55882138

About 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide

1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide (PubChem CID 55882138) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 55882138
• Molecular Formula: C22H22ClN5O4
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.14
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide
• SMILES: COc1ccc(Cl)cc1N1CC(C(=O)Nc2cccc(OCCn3cncn3)c2)CC1=O
• InChI: InChI=1S/C22H22ClN5O4/c1-31-20-6-5-16(23)10-19(20)28-12-15(9-21(28)29)22(30)26-17-3-2-4-18(11-17)32-8-7-27-14-24-13-25-27/h2-6,10-11,13-15H,7-9,12H2,1H3,(H,26,30)
• InChIKey: ZEFRCHZKAXOHOC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide (CID 55882138) is 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide is COc1ccc(Cl)cc1N1CC(C(=O)Nc2cccc(OCCn3cncn3)c2)CC1=O.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide?

The InChIKey is ZEFRCHZKAXOHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-31-20-6-5-16(23)10-19(20)28-12-15(9-21(28)29)22(30)26-17-3-2-4-18(11-17)32-8-7-27-14-24-13-25-27/h2-6,10-11,13-15H,7-9,12H2,1H3,(H,26,30).

What are the key properties of 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide?

1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 455.90 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55882138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).