N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide

C17H12ClF3N2O4 — CID 129440460

IUPACN-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1[C@H]2[C@H]3C=C[C@@](CNC(=O)C(F)(F)F)(O3)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O4/c18-8-1-3-9(4-2-8)23-13(24)11-10-5-6-16(27-10,12(11)14(23)25)7-22-15(26)17(19,20)21/h1-6,10-12H,7H2,(H,22,26)/t10-,11+,12-,16+/m1/s1
InChIKeySVFFYOQDMUXXSD-JBBSTSQOSA-N
MW400.74 g/mol
LogP1.83
Rot. Bonds3

About N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 129440460) has the molecular formula C17H12ClF3N2O4 and a molecular weight of 400.74 g/mol. Its IUPAC name is N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID129440460
Molecular FormulaC17H12ClF3N2O4
Molecular Weight400.74 g/mol
Exact Mass400.04
IUPAC NameN-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1[C@H]2[C@H]3C=C[C@@](CNC(=O)C(F)(F)F)(O3)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O4/c18-8-1-3-9(4-2-8)23-13(24)11-10-5-6-16(27-10,12(11)14(23)25)7-22-15(26)17(19,20)21/h1-6,10-12H,7H2,(H,22,26)/t10-,11+,12-,16+/m1/s1
InChIKeySVFFYOQDMUXXSD-JBBSTSQOSA-N
XLogP1.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 51.83
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'}

Analyze N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 129413751
N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598
N-[[(3aR,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
CID 42558423
N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
CID 99734309
1-[[(3aS,4R,7R,7aS)-2-(3-chloro-4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-tert-butylurea
CID 98419261
(2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 98118362
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886
N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 92905606
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124755151
(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897727
benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 129440460) is N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide is O=C1[C@H]2[C@H]3C=C[C@@](CNC(=O)C(F)(F)F)(O3)[C@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is SVFFYOQDMUXXSD-JBBSTSQOSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4/c18-8-1-3-9(4-2-8)23-13(24)11-10-5-6-16(27-10,12(11)14(23)25)7-22-15(26)17(19,20)21/h1-6,10-12H,7H2,(H,22,26)/t10-,11+,12-,16+/m1/s1.
What are the key properties of N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 400.74 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 129440460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).