2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H32F3N5OS — CID 110042372

About 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042372) has the molecular formula C20H32F3N5OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110042372
• Molecular Formula: C20H32F3N5OS
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.23
• IUPAC Name: 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
• SMILES: CCN(CC1CCN(/C(=N/CC(=O)N(C)C)NCCc2cccs2)C1)CC(F)(F)F
• InChI: InChI=1S/C20H32F3N5OS/c1-4-27(15-20(21,22)23)13-16-8-10-28(14-16)19(25-12-18(29)26(2)3)24-9-7-17-6-5-11-30-17/h5-6,11,16H,4,7-10,12-15H2,1-3H3,(H,24,25)
• InChIKey: MKFJSEUEVVVJRN-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110042372) is 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is CCN(CC1CCN(/C(=N/CC(=O)N(C)C)NCCc2cccs2)C1)CC(F)(F)F.

What is the InChIKey of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is MKFJSEUEVVVJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5OS/c1-4-27(15-20(21,22)23)13-16-8-10-28(14-16)19(25-12-18(29)26(2)3)24-9-7-17-6-5-11-30-17/h5-6,11,16H,4,7-10,12-15H2,1-3H3,(H,24,25).

What are the key properties of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?

2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 447.57 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).