5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

C33H37FN2O2 — CID 142950117

About 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 142950117) has the molecular formula C33H37FN2O2 and a molecular weight of 512.67 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 142950117
• Molecular Formula: C33H37FN2O2
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.28
• IUPAC Name: 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
• SMILES: C=CCC(O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)N/C(C=C)=C/C=C\C)c1C(C)C
• InChI: InChI=1S/C33H37FN2O2/c1-6-9-16-27(8-3)35-33(38)30-29(24-14-11-10-12-15-24)32(25-17-19-26(34)20-18-25)36(31(30)23(4)5)22-21-28(37)13-7-2/h6-12,14-20,23,28,37H,2-3,13,21-22H2,1,4-5H3,(H,35,38)/b9-6-,27-16+
• InChIKey: FDMAEHLUOYCUAB-XLKFVIAFSA-N
• XLogP: 7.79
• TPSA: 54.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The IUPAC name of 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 142950117) is 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide is C=CCC(O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)N/C(C=C)=C/C=C\C)c1C(C)C.

What is the InChIKey of 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The InChIKey is FDMAEHLUOYCUAB-XLKFVIAFSA-N. The full InChI is InChI=1S/C33H37FN2O2/c1-6-9-16-27(8-3)35-33(38)30-29(24-14-11-10-12-15-24)32(25-17-19-26(34)20-18-25)36(31(30)23(4)5)22-21-28(37)13-7-2/h6-12,14-20,23,28,37H,2-3,13,21-22H2,1,4-5H3,(H,35,38)/b9-6-,27-16+.

What are the key properties of 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 512.67 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(3-hydroxyhex-5-enyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 142950117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).