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

C20H36F3N5O — CID 110042354

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

2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042354) has the molecular formula C20H36F3N5O and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110042354
• Molecular Formula: C20H36F3N5O
• Molecular Weight: 419.54 g/mol
• Exact Mass: 419.29
• IUPAC Name: 2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
• SMILES: CCN(CC1CCN(/C(=N\CC(=O)N(C)C)NC2CCCCC2)C1)CC(F)(F)F
• InChI: InChI=1S/C20H36F3N5O/c1-4-27(15-20(21,22)23)13-16-10-11-28(14-16)19(24-12-18(29)26(2)3)25-17-8-6-5-7-9-17/h16-17H,4-15H2,1-3H3,(H,24,25)
• InChIKey: JYYNZTVGYKYQCY-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 110042354) is 2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide is CCN(CC1CCN(/C(=N\CC(=O)N(C)C)NC2CCCCC2)C1)CC(F)(F)F.

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

The InChIKey is JYYNZTVGYKYQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F3N5O/c1-4-27(15-20(21,22)23)13-16-10-11-28(14-16)19(24-12-18(29)26(2)3)25-17-8-6-5-7-9-17/h16-17H,4-15H2,1-3H3,(H,24,25).

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

2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 419.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(cyclohexylamino)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).