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

C21H24F3N3O3 — CID 24982608

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)13-7-8-17(26-9-3-4-10-26)16(11-13)25-18(28)12-27-19(29)14-5-1-2-6-15(14)20(27)30/h7-8,11,14-15H,1-6,9-10,12H2,(H,25,28)
InChIKeyPMDANAIVQUMNGB-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.42
Rot. Bonds4

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

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 24982608) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID24982608
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)13-7-8-17(26-9-3-4-10-26)16(11-13)25-18(28)12-27-19(29)14-5-1-2-6-15(14)20(27)30/h7-8,11,14-15H,1-6,9-10,12H2,(H,25,28)
InChIKeyPMDANAIVQUMNGB-UHFFFAOYSA-N
XLogP3.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide (CID 24982608) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PMDANAIVQUMNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c22-21(23,24)13-7-8-17(26-9-3-4-10-26)16(11-13)25-18(28)12-27-19(29)14-5-1-2-6-15(14)20(27)30/h7-8,11,14-15H,1-6,9-10,12H2,(H,25,28).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 423.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24982608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).