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

IUPAC4-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
SMILESCOC1CC(=O)OC(CCn2c(-c3ccc(F)cc3)c(C3C=CC=CC3)c(C(=O)Nc3ccccc3)c2C(C)C)C1
InChIInChI=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)
InChIKeyRGENMEWSIGBYBT-UHFFFAOYSA-N
MW556.68 g/mol
LogP7.38
Rot. Bonds9

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 Name4-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 CID123715618
Molecular FormulaC34H37FN2O4
Molecular Weight556.68 g/mol
Exact Mass556.27
IUPAC Name4-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
SMILESCOC1CC(=O)OC(CCn2c(-c3ccc(F)cc3)c(C3C=CC=CC3)c(C(=O)Nc3ccccc3)c2C(C)C)C1
InChIInChI=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)
InChIKeyRGENMEWSIGBYBT-UHFFFAOYSA-N
XLogP7.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).