3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide

C18H20F3N3O3 — CID 42908981

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O3/c19-18(20,21)11-4-3-5-12(10-11)22-23-15(25)8-9-24-16(26)13-6-1-2-7-14(13)17(24)27/h3-5,10,13-14,22H,1-2,6-9H2,(H,23,25)
InChIKeyBUOXYPPZCCOKAJ-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.71
Rot. Bonds5

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide (PubChem CID 42908981) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide
PubChem CID42908981
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O3/c19-18(20,21)11-4-3-5-12(10-11)22-23-15(25)8-9-24-16(26)13-6-1-2-7-14(13)17(24)27/h3-5,10,13-14,22H,1-2,6-9H2,(H,23,25)
InChIKeyBUOXYPPZCCOKAJ-UHFFFAOYSA-N
XLogP2.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[3-(trifluoromethyl)phenyl]propanehydrazide
CID 26289460
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[3-(trifluoromethyl)phenyl]propanehydrazide
CID 51537955
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940020
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
CID 42907943
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665766
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010367
N-(3,5-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51269851
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56508213

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide (CID 42908981) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide is O=C(CCN1C(=O)C2CCCCC2C1=O)NNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide?
The InChIKey is BUOXYPPZCCOKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c19-18(20,21)11-4-3-5-12(10-11)22-23-15(25)8-9-24-16(26)13-6-1-2-7-14(13)17(24)27/h3-5,10,13-14,22H,1-2,6-9H2,(H,23,25).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide has a molecular weight of 383.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 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'-[3-(trifluoromethyl)phenyl]propanehydrazide is sourced from PubChem (CID 42908981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).