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

C17H23F3N3O4+ — CID 8857110

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=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)/p+1/t13-/m0/s1
InChIKeyXRASEXJXGWYJQT-ZDUSSCGKSA-O
MW390.38 g/mol
LogP0.81
Rot. Bonds6

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

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8857110) has the molecular formula C17H23F3N3O4+ and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8857110
Molecular FormulaC17H23F3N3O4+
Molecular Weight390.38 g/mol
Exact Mass390.16
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCOc1ccc([C@@H]2CCC[NH+]2CC(=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)/p+1/t13-/m0/s1
InChIKeyXRASEXJXGWYJQT-ZDUSSCGKSA-O
XLogP0.81
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8857110) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is COc1ccc([C@@H]2CCC[NH+]2CC(=O)NC(=O)NCC(F)(F)F)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is XRASEXJXGWYJQT-ZDUSSCGKSA-O. 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)/p+1/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 390.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8857110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).