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

C28H27FN6O3 — CID 67309662

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

4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 67309662) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 67309662
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: 4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)C1CC(NCc2ccccc2)CN1C(=O)Cn1cncn1
• InChI: InChI=1S/C28H27FN6O3/c29-21-6-10-24(11-7-21)38-25-12-8-22(9-13-25)33-28(37)26-14-23(31-15-20-4-2-1-3-5-20)16-35(26)27(36)17-34-19-30-18-32-34/h1-13,18-19,23,26,31H,14-17H2,(H,33,37)
• InChIKey: GWDCXOULGCQYSN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 67309662) is 4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)C1CC(NCc2ccccc2)CN1C(=O)Cn1cncn1.

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

The InChIKey is GWDCXOULGCQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c29-21-6-10-24(11-7-21)38-25-12-8-22(9-13-25)33-28(37)26-14-23(31-15-20-4-2-1-3-5-20)16-35(26)27(36)17-34-19-30-18-32-34/h1-13,18-19,23,26,31H,14-17H2,(H,33,37).

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

4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67309662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).