3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide

C23H30FN3O3 — CID 86965296

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)CCN3C(=O)C4CCCCC4C3=O)C2)c1
InChIInChI=1S/C23H30FN3O3/c1-15-8-9-19(24)20(13-15)26-11-4-5-16(14-26)25-21(28)10-12-27-22(29)17-6-2-3-7-18(17)23(27)30/h8-9,13,16-18H,2-7,10-12,14H2,1H3,(H,25,28)
InChIKeyGLDFSKDBVGQJEX-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.78
Rot. Bonds5

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide (PubChem CID 86965296) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide
PubChem CID86965296
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)CCN3C(=O)C4CCCCC4C3=O)C2)c1
InChIInChI=1S/C23H30FN3O3/c1-15-8-9-19(24)20(13-15)26-11-4-5-16(14-26)25-21(28)10-12-27-22(29)17-6-2-3-7-18(17)23(27)30/h8-9,13,16-18H,2-7,10-12,14H2,1H3,(H,25,28)
InChIKeyGLDFSKDBVGQJEX-UHFFFAOYSA-N
XLogP2.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.78
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

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
CID 86966256
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 86965219
N-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-pyrazol-1-ylacetamide
CID 95629388
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
2,5-difluoro-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]benzamide
CID 86965224
N-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 86965265
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111444175
2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 86966890
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide
CID 86965405
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86966897
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(4-fluorophenyl)sulfonylbutanamide
CID 86965350

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide (CID 86965296) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide is Cc1ccc(F)c(N2CCCC(NC(=O)CCN3C(=O)C4CCCCC4C3=O)C2)c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide?
The InChIKey is GLDFSKDBVGQJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-15-8-9-19(24)20(13-15)26-11-4-5-16(14-26)25-21(28)10-12-27-22(29)17-6-2-3-7-18(17)23(27)30/h8-9,13,16-18H,2-7,10-12,14H2,1H3,(H,25,28).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide has a molecular weight of 415.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 86965296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).