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

C25H20ClFN2O2 — CID 110570002

IUPAC3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C25H20ClFN2O2/c1-28(15-17-7-3-2-4-8-17)23-22(18-11-13-20(26)14-12-18)24(30)29(25(23)31)16-19-9-5-6-10-21(19)27/h2-14H,15-16H2,1H3
InChIKeyRKLIZFUTVBTDQK-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.89
Rot. Bonds6

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

3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110570002) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110570002
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(Cc2ccccc2F)C1=O
InChIInChI=1S/C25H20ClFN2O2/c1-28(15-17-7-3-2-4-8-17)23-22(18-11-13-20(26)14-12-18)24(30)29(25(23)31)16-19-9-5-6-10-21(19)27/h2-14H,15-16H2,1H3
InChIKeyRKLIZFUTVBTDQK-UHFFFAOYSA-N
XLogP4.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110570002) is 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is CN(Cc1ccccc1)C1=C(c2ccc(Cl)cc2)C(=O)N(Cc2ccccc2F)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is RKLIZFUTVBTDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-28(15-17-7-3-2-4-8-17)23-22(18-11-13-20(26)14-12-18)24(30)29(25(23)31)16-19-9-5-6-10-21(19)27/h2-14H,15-16H2,1H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 434.90 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110570002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).