N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C32H31F2N5O3 — CID 90961892

About N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 90961892) has the molecular formula C32H31F2N5O3 and a molecular weight of 571.63 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 90961892
• Molecular Formula: C32H31F2N5O3
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: C=CCc1ccc(CCC2CC(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3ccnn3)C2)c(F)c1
• InChI: InChI=1S/C32H31F2N5O3/c1-2-3-22-4-6-24(29(34)18-22)7-5-23-19-30(39(20-23)31(40)21-38-17-16-35-37-38)32(41)36-26-10-14-28(15-11-26)42-27-12-8-25(33)9-13-27/h2,4,6,8-18,23,30H,1,3,5,7,19-21H2,(H,36,41)
• InChIKey: OATWGJKEOFGXMA-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 90961892) is N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is C=CCc1ccc(CCC2CC(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3ccnn3)C2)c(F)c1.

What is the InChIKey of N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is OATWGJKEOFGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O3/c1-2-3-22-4-6-24(29(34)18-22)7-5-23-19-30(39(20-23)31(40)21-38-17-16-35-37-38)32(41)36-26-10-14-28(15-11-26)42-27-12-8-25(33)9-13-27/h2,4,6,8-18,23,30H,1,3,5,7,19-21H2,(H,36,41).

What are the key properties of N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 571.63 g/mol, XLogP of 5.57, 11 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-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90961892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).