3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C20H16F3N3O3 — CID 55500082

IUPAC3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H16F3N3O3/c1-11-12-4-2-3-5-13(12)20(29)26(11)9-8-16(27)24-10-17(28)25-15-7-6-14(21)18(22)19(15)23/h2-7H,1,8-10H2,(H,24,27)(H,25,28)
InChIKeyFPSVNLFEGFLMHZ-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.68
Rot. Bonds6

About 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 55500082) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID55500082
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H16F3N3O3/c1-11-12-4-2-3-5-13(12)20(29)26(11)9-8-16(27)24-10-17(28)25-15-7-6-14(21)18(22)19(15)23/h2-7H,1,8-10H2,(H,24,27)(H,25,28)
InChIKeyFPSVNLFEGFLMHZ-UHFFFAOYSA-N
XLogP2.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 17435886
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 166404959
N-(5-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2664572
3-(4-methylphenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 16574561
N-(2,4-dimethoxyphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16591872
N-(3-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 9146166
3-(1-methylidene-3-oxoisoindol-2-yl)-N-(2-phenoxyethyl)propanamide
CID 16597724
N-(2,3,4-trifluorophenyl)-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]acetamide
CID 7999061
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790
N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16590769
3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 51146119
3-(1-methylidene-3-oxoisoindol-2-yl)-N-naphthalen-2-ylpropanamide
CID 16590437

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 55500082) is 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is C=C1c2ccccc2C(=O)N1CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is FPSVNLFEGFLMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11-12-4-2-3-5-13(12)20(29)26(11)9-8-16(27)24-10-17(28)25-15-7-6-14(21)18(22)19(15)23/h2-7H,1,8-10H2,(H,24,27)(H,25,28).
What are the key properties of 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 403.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 55500082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).