2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C18H17F3N2O3 — CID 2569617

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)12-5-3-4-11(8-12)9-22-15(24)10-23-16(25)13-6-1-2-7-14(13)17(23)26/h1-5,8,13-14H,6-7,9-10H2,(H,22,24)/t13-,14-/m0/s1
InChIKeyXZSOZTCBWLBHRY-KBPBESRZSA-N
MW366.34 g/mol
LogP2.27
Rot. Bonds4

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 2569617) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID2569617
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)12-5-3-4-11(8-12)9-22-15(24)10-23-16(25)13-6-1-2-7-14(13)17(23)26/h1-5,8,13-14H,6-7,9-10H2,(H,22,24)/t13-,14-/m0/s1
InChIKeyXZSOZTCBWLBHRY-KBPBESRZSA-N
XLogP2.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-ethylphenyl)acetamide
CID 7935145
2-(1,2,4-triazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3299775
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 24536930
2-(3-aminopyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 62102363
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 29417044
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 24536933
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 2569617) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is XZSOZTCBWLBHRY-KBPBESRZSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c19-18(20,21)12-5-3-4-11(8-12)9-22-15(24)10-23-16(25)13-6-1-2-7-14(13)17(23)26/h1-5,8,13-14H,6-7,9-10H2,(H,22,24)/t13-,14-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 366.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 2569617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).