2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide

C22H21F3N4O2 — CID 162615187

IUPAC2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CN(C)CC1c1ccccc1)C2
InChIInChI=1S/C22H21F3N4O2/c1-28-11-17(13-5-3-2-4-6-13)18(12-28)29-10-15-8-7-14(9-16(15)20(29)30)19(26)27-21(31)22(23,24)25/h2-9,17-18H,10-12H2,1H3,(H2,26,27,31)
InChIKeyYZUZNWSWNIBXID-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.74
Rot. Bonds3

About 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide

2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide (PubChem CID 162615187) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
PubChem CID162615187
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CN(C)CC1c1ccccc1)C2
InChIInChI=1S/C22H21F3N4O2/c1-28-11-17(13-5-3-2-4-6-13)18(12-28)29-10-15-8-7-14(9-16(15)20(29)30)19(26)27-21(31)22(23,24)25/h2-9,17-18H,10-12H2,1H3,(H2,26,27,31)
InChIKeyYZUZNWSWNIBXID-UHFFFAOYSA-N
XLogP2.74
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide (CID 162615187) is 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CN(C)CC1c1ccccc1)C2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The InChIKey is YZUZNWSWNIBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-28-11-17(13-5-3-2-4-6-13)18(12-28)29-10-15-8-7-14(9-16(15)20(29)30)19(26)27-21(31)22(23,24)25/h2-9,17-18H,10-12H2,1H3,(H2,26,27,31).
What are the key properties of 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide has a molecular weight of 430.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide is sourced from PubChem (CID 162615187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).