3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide

C27H25FN2O5 — CID 1037119

IUPAC3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O5/c1-34-22-10-6-18(7-11-22)14-15-29(26(32)19-4-3-5-20(28)16-19)24-17-25(31)30(27(24)33)21-8-12-23(35-2)13-9-21/h3-13,16,24H,14-15,17H2,1-2H3/t24-/m0/s1
InChIKeyXFARBEKZRYUVSL-DEOSSOPVSA-N
MW476.50 g/mol
LogP3.86
Rot. Bonds8

About 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide

3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 1037119) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
PubChem CID1037119
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O5/c1-34-22-10-6-18(7-11-22)14-15-29(26(32)19-4-3-5-20(28)16-19)24-17-25(31)30(27(24)33)21-8-12-23(35-2)13-9-21/h3-13,16,24H,14-15,17H2,1-2H3/t24-/m0/s1
InChIKeyXFARBEKZRYUVSL-DEOSSOPVSA-N
XLogP3.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.86
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 51459921
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
N-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 41021064
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23832245
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-methoxy-N-(2-phenylethyl)benzamide
CID 23860685
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23860842
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23888600
N-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1042410
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 23916463
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25038512
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide (CID 1037119) is 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide is COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is XFARBEKZRYUVSL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-34-22-10-6-18(7-11-22)14-15-29(26(32)19-4-3-5-20(28)16-19)24-17-25(31)30(27(24)33)21-8-12-23(35-2)13-9-21/h3-13,16,24H,14-15,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide?
3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 476.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 1037119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).