N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide

C27H24F3N3O5 — CID 69382009

IUPACN-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC[C@@]23CCC(C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]23)cc1
InChIInChI=1S/C27H24F3N3O5/c1-15(34)32-17-4-7-19(8-5-17)37-12-11-26-10-9-25(2,38-26)21-22(26)24(36)33(23(21)35)18-6-3-16(14-31)20(13-18)27(28,29)30/h3-8,13,21-22H,9-12H2,1-2H3,(H,32,34)/t21-,22+,25?,26-/m1/s1
InChIKeyYEMDNXOUVHXERQ-IRGRDRIXSA-N
MW527.50 g/mol
LogP4.43
Rot. Bonds6

About N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide

N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide (PubChem CID 69382009) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
PubChem CID69382009
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC NameN-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC[C@@]23CCC(C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]23)cc1
InChIInChI=1S/C27H24F3N3O5/c1-15(34)32-17-4-7-19(8-5-17)37-12-11-26-10-9-25(2,38-26)21-22(26)24(36)33(23(21)35)18-6-3-16(14-31)20(13-18)27(28,29)30/h3-8,13,21-22H,9-12H2,1-2H3,(H,32,34)/t21-,22+,25?,26-/m1/s1
InChIKeyYEMDNXOUVHXERQ-IRGRDRIXSA-N
XLogP4.43
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide with MolForge

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Related Compounds

methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 68906156
4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-(2-phenoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68537899
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate
CID 140512906
ethyl N-[4-[2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate
CID 70995932
4-[(3aR,4R,7R,7aS)-4-[(4-fluorophenyl)methyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68537808
N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
CID 91110471
4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 89366812
4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 71201280
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-(4-fluorophenyl)carbamate
CID 68542634
4-(4,7-dimethyl-1-methylidene-3-oxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 142266849
4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68906133

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?
The IUPAC name of N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide (CID 69382009) is N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCC[C@@]23CCC(C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]23)cc1.
What is the InChIKey of N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?
The InChIKey is YEMDNXOUVHXERQ-IRGRDRIXSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-15(34)32-17-4-7-19(8-5-17)37-12-11-26-10-9-25(2,38-26)21-22(26)24(36)33(23(21)35)18-6-3-16(14-31)20(13-18)27(28,29)30/h3-8,13,21-22H,9-12H2,1-2H3,(H,32,34)/t21-,22+,25?,26-/m1/s1.
What are the key properties of N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?
N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide has a molecular weight of 527.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide is sourced from PubChem (CID 69382009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).