3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide

C22H24F3N3O3 — CID 24981606

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)14-7-8-18(27-10-3-4-11-27)17(13-14)26-19(29)9-12-28-20(30)15-5-1-2-6-16(15)21(28)31/h1-2,7-8,13,15-16H,3-6,9-12H2,(H,26,29)
InChIKeyLSLSSNRTTHBCGM-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.59
Rot. Bonds5

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 24981606) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
PubChem CID24981606
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)14-7-8-18(27-10-3-4-11-27)17(13-14)26-19(29)9-12-28-20(30)15-5-1-2-6-16(15)21(28)31/h1-2,7-8,13,15-16H,3-6,9-12H2,(H,26,29)
InChIKeyLSLSSNRTTHBCGM-UHFFFAOYSA-N
XLogP3.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 8815627
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 27722158
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 46632417
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2099563
methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
CID 108808751
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-morpholin-4-ylphenyl)propanamide
CID 7922287
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-morpholin-4-ylphenyl)propanamide
CID 7922288
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
2-methyl-N-[3-oxo-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]propyl]cyclopropane-1-carboxamide
CID 55668904
(1S)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 8849710

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide (CID 24981606) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is LSLSSNRTTHBCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c23-22(24,25)14-7-8-18(27-10-3-4-11-27)17(13-14)26-19(29)9-12-28-20(30)15-5-1-2-6-16(15)21(28)31/h1-2,7-8,13,15-16H,3-6,9-12H2,(H,26,29).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 435.45 g/mol, XLogP of 3.59, 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,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 24981606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).