2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide

C25H21FN2O4 — CID 46655605

IUPAC2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1F
InChIInChI=1S/C25H21FN2O4/c1-15(17-9-11-22(32-2)21(26)13-17)27-23(29)18-8-10-19-20(12-18)25(31)28(24(19)30)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,27,29)
InChIKeyAIDPYUVIYQRLDJ-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.12
Rot. Bonds6

About 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 46655605) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID46655605
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1F
InChIInChI=1S/C25H21FN2O4/c1-15(17-9-11-22(32-2)21(26)13-17)27-23(29)18-8-10-19-20(12-18)25(31)28(24(19)30)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,27,29)
InChIKeyAIDPYUVIYQRLDJ-UHFFFAOYSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
1-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-6-oxopyridine-3-carboxamide
CID 16574268
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide
CID 86914769
2-benzyl-N-[2-(2-methoxyphenoxy)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 38451540
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 86991062
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 51597656
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
N-[1-(4-tert-butylphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 133225143
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24550128
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 46655605) is 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide is COc1ccc(C(C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1F.
What is the InChIKey of 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is AIDPYUVIYQRLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-15(17-9-11-22(32-2)21(26)13-17)27-23(29)18-8-10-19-20(12-18)25(31)28(24(19)30)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,27,29).
What are the key properties of 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 46655605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).