4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide

C34H37FN2O4 — CID 123715618

About 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide

4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 123715618) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 123715618
• Molecular Formula: C34H37FN2O4
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.27
• IUPAC Name: 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
• SMILES: COC1CC(=O)OC(CCn2c(-c3ccc(F)cc3)c(C3C=CC=CC3)c(C(=O)Nc3ccccc3)c2C(C)C)C1
• InChI: InChI=1S/C34H37FN2O4/c1-22(2)32-31(34(39)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27-20-28(40-3)21-29(38)41-27/h4-10,12-17,22-23,27-28H,11,18-21H2,1-3H3,(H,36,39)
• InChIKey: RGENMEWSIGBYBT-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 123715618) is 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide is COC1CC(=O)OC(CCn2c(-c3ccc(F)cc3)c(C3C=CC=CC3)c(C(=O)Nc3ccccc3)c2C(C)C)C1.

What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The InChIKey is RGENMEWSIGBYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-22(2)32-31(34(39)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27-20-28(40-3)21-29(38)41-27/h4-10,12-17,22-23,27-28H,11,18-21H2,1-3H3,(H,36,39).

What are the key properties of 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 556.68 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 123715618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).