1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one

C33H34FN3O3 — CID 46127276

IUPAC1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C(=O)c2cc(-c3cccc(OC)c3)n(-c3ccccc3F)c2C)CC1)c1ccccc1
InChIInChI=1S/C33H34FN3O3/c1-4-27(24-11-6-5-7-12-24)32(38)35-17-19-36(20-18-35)33(39)28-22-31(25-13-10-14-26(21-25)40-3)37(23(28)2)30-16-9-8-15-29(30)34/h5-16,21-22,27H,4,17-20H2,1-3H3
InChIKeyHULOIQOHBLMSSY-UHFFFAOYSA-N
MW539.65 g/mol
LogP6.08
Rot. Bonds7

About 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one

1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 46127276) has the molecular formula C33H34FN3O3 and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID46127276
Molecular FormulaC33H34FN3O3
Molecular Weight539.65 g/mol
Exact Mass539.26
IUPAC Name1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C(=O)c2cc(-c3cccc(OC)c3)n(-c3ccccc3F)c2C)CC1)c1ccccc1
InChIInChI=1S/C33H34FN3O3/c1-4-27(24-11-6-5-7-12-24)32(38)35-17-19-36(20-18-35)33(39)28-22-31(25-13-10-14-26(21-25)40-3)37(23(28)2)30-16-9-8-15-29(30)34/h5-16,21-22,27H,4,17-20H2,1-3H3
InChIKeyHULOIQOHBLMSSY-UHFFFAOYSA-N
XLogP6.08
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one (CID 46127276) is 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(C(=O)c2cc(-c3cccc(OC)c3)n(-c3ccccc3F)c2C)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is HULOIQOHBLMSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O3/c1-4-27(24-11-6-5-7-12-24)32(38)35-17-19-36(20-18-35)33(39)28-22-31(25-13-10-14-26(21-25)40-3)37(23(28)2)30-16-9-8-15-29(30)34/h5-16,21-22,27H,4,17-20H2,1-3H3.
What are the key properties of 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 539.65 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 46127276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).