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

C29H27FN5O3- — CID 91288627

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

N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 91288627) has the molecular formula C29H27FN5O3- and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 91288627
• Molecular Formula: C29H27FN5O3-
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)C1CC([CH-]Cc2ccccc2)CN1C(=O)Cn1cncn1
• InChI: InChI=1S/C29H27FN5O3/c30-23-8-12-25(13-9-23)38-26-14-10-24(11-15-26)33-29(37)27-16-22(7-6-21-4-2-1-3-5-21)17-35(27)28(36)18-34-20-31-19-32-34/h1-5,7-15,19-20,22,27H,6,16-18H2,(H,33,37)/q-1
• InChIKey: UFPQJUJIYASXCZ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 91288627) is N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is UFPQJUJIYASXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN5O3/c30-23-8-12-25(13-9-23)38-26-14-10-24(11-15-26)33-29(37)27-16-22(7-6-21-4-2-1-3-5-21)17-35(27)28(36)18-34-20-31-19-32-34/h1-5,7-15,19-20,22,27H,6,16-18H2,(H,33,37)/q-1.

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

N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91288627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).