2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C17H22F3N3O4 — CID 8857111

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)NC(=O)NCC(F)(F)F)c(OC)c1
InChIInChI=1S/C17H22F3N3O4/c1-26-11-5-6-12(14(8-11)27-2)13-4-3-7-23(13)9-15(24)22-16(25)21-10-17(18,19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H2,21,22,24,25)/t13-/m0/s1
InChIKeyXRASEXJXGWYJQT-ZDUSSCGKSA-N
MW389.37 g/mol
LogP2.23
Rot. Bonds6

About 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8857111) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8857111
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)NC(=O)NCC(F)(F)F)c(OC)c1
InChIInChI=1S/C17H22F3N3O4/c1-26-11-5-6-12(14(8-11)27-2)13-4-3-7-23(13)9-15(24)22-16(25)21-10-17(18,19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H2,21,22,24,25)/t13-/m0/s1
InChIKeyXRASEXJXGWYJQT-ZDUSSCGKSA-N
XLogP2.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)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-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8857111) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is COc1ccc([C@@H]2CCCN2CC(=O)NC(=O)NCC(F)(F)F)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is XRASEXJXGWYJQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-26-11-5-6-12(14(8-11)27-2)13-4-3-7-23(13)9-15(24)22-16(25)21-10-17(18,19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H2,21,22,24,25)/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 389.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8857111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).