4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C28H26ClN5O3 — CID 67379123

About 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 67379123) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 67379123
• Molecular Formula: C28H26ClN5O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.17
• IUPAC Name: 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)C1CC(Cc2ccccc2)CN1C(=O)Cn1cncn1
• InChI: InChI=1S/C28H26ClN5O3/c29-22-6-10-24(11-7-22)37-25-12-8-23(9-13-25)32-28(36)26-15-21(14-20-4-2-1-3-5-20)16-34(26)27(35)17-33-19-30-18-31-33/h1-13,18-19,21,26H,14-17H2,(H,32,36)
• InChIKey: AETKURYKDCYAHM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 67379123) is 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)C1CC(Cc2ccccc2)CN1C(=O)Cn1cncn1.

What is the InChIKey of 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is AETKURYKDCYAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c29-22-6-10-24(11-7-22)37-25-12-8-23(9-13-25)32-28(36)26-15-21(14-20-4-2-1-3-5-20)16-34(26)27(35)17-33-19-30-18-31-33/h1-13,18-19,21,26H,14-17H2,(H,32,36).

What are the key properties of 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 516.00 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67379123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).