N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide

C27H24F2N2O5 — CID 51459921

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc(CCN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C27H24F2N2O5/c1-35-23-11-6-17(14-24(23)36-2)12-13-30(26(33)18-4-3-5-20(29)15-18)22-16-25(32)31(27(22)34)21-9-7-19(28)8-10-21/h3-11,14-15,22H,12-13,16H2,1-2H3/t22-/m1/s1
InChIKeyLKACZRKVNXSLEG-JOCHJYFZSA-N
MW494.49 g/mol
LogP4.00
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide (PubChem CID 51459921) has the molecular formula C27H24F2N2O5 and a molecular weight of 494.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
PubChem CID51459921
Molecular FormulaC27H24F2N2O5
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc(CCN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C27H24F2N2O5/c1-35-23-11-6-17(14-24(23)36-2)12-13-30(26(33)18-4-3-5-20(29)15-18)22-16-25(32)31(27(22)34)21-9-7-19(28)8-10-21/h3-11,14-15,22H,12-13,16H2,1-2H3/t22-/m1/s1
InChIKeyLKACZRKVNXSLEG-JOCHJYFZSA-N
XLogP4.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 1037119
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23888600
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]benzamide
CID 3851775
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propanamide
CID 1109209
N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23860670
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3540175
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanamide
CID 1044879
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 23943161
methyl 4-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1118586
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 2868987

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide (CID 51459921) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide is COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide?
The InChIKey is LKACZRKVNXSLEG-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24F2N2O5/c1-35-23-11-6-17(14-24(23)36-2)12-13-30(26(33)18-4-3-5-20(29)15-18)22-16-25(32)31(27(22)34)21-9-7-19(28)8-10-21/h3-11,14-15,22H,12-13,16H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide has a molecular weight of 494.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 51459921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).