3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione

C27H25FN2O2 — CID 110572801

IUPAC3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)cc2)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C27H25FN2O2/c1-3-29(17-20-7-5-4-6-8-20)25-24(22-13-9-19(2)10-14-22)26(31)30(27(25)32)18-21-11-15-23(28)16-12-21/h4-16H,3,17-18H2,1-2H3
InChIKeyJLZWPXDCPLURIB-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.94
Rot. Bonds7

About 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione

3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110572801) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110572801
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)cc2)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C27H25FN2O2/c1-3-29(17-20-7-5-4-6-8-20)25-24(22-13-9-19(2)10-14-22)26(31)30(27(25)32)18-21-11-15-23(28)16-12-21/h4-16H,3,17-18H2,1-2H3
InChIKeyJLZWPXDCPLURIB-UHFFFAOYSA-N
XLogP4.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110569288
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110543180
3-[benzyl(ethyl)amino]-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572443
1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543399
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544202
3-[benzyl(ethyl)amino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558909
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572179
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110546452
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110545737
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110573112

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110572801) is 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(C)cc2)C(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is JLZWPXDCPLURIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-3-29(17-20-7-5-4-6-8-20)25-24(22-13-9-19(2)10-14-22)26(31)30(27(25)32)18-21-11-15-23(28)16-12-21/h4-16H,3,17-18H2,1-2H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 428.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110572801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).