N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide

C27H23F2N3O4 — CID 123796119

IUPACN-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cccc(C(C)NC(=O)C3CN(c4ccc(F)cc4F)C(=O)C3=O)c2)cc1
InChIInChI=1S/C27H23F2N3O4/c1-15(18-4-3-5-19(12-18)17-6-9-21(10-7-17)31-16(2)33)30-26(35)22-14-32(27(36)25(22)34)24-11-8-20(28)13-23(24)29/h3-13,15,22H,14H2,1-2H3,(H,30,35)(H,31,33)
InChIKeyGXNCHPNEEVOKET-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.00
Rot. Bonds6

About N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide

N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 123796119) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID123796119
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC NameN-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cccc(C(C)NC(=O)C3CN(c4ccc(F)cc4F)C(=O)C3=O)c2)cc1
InChIInChI=1S/C27H23F2N3O4/c1-15(18-4-3-5-19(12-18)17-6-9-21(10-7-17)31-16(2)33)30-26(35)22-14-32(27(36)25(22)34)24-11-8-20(28)13-23(24)29/h3-13,15,22H,14H2,1-2H3,(H,30,35)(H,31,33)
InChIKeyGXNCHPNEEVOKET-UHFFFAOYSA-N
XLogP4.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide (CID 123796119) is N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide is CC(=O)Nc1ccc(-c2cccc(C(C)NC(=O)C3CN(c4ccc(F)cc4F)C(=O)C3=O)c2)cc1.
What is the InChIKey of N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is GXNCHPNEEVOKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-15(18-4-3-5-19(12-18)17-6-9-21(10-7-17)31-16(2)33)30-26(35)22-14-32(27(36)25(22)34)24-11-8-20(28)13-23(24)29/h3-13,15,22H,14H2,1-2H3,(H,30,35)(H,31,33).
What are the key properties of N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide?
N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-acetamidophenyl)phenyl]ethyl]-1-(2,4-difluorophenyl)-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123796119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).