N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide

C17H31F3IN5O — CID 111915886

About N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111915886) has the molecular formula C17H31F3IN5O and a molecular weight of 505.37 g/mol. Its IUPAC name is N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
• PubChem CID: 111915886
• Molecular Formula: C17H31F3IN5O
• Molecular Weight: 505.37 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)NC1CCCC1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H30F3N5O.HI/c1-2-21-16(22-9-7-15(26)23-13-5-3-4-6-13)24-14-8-10-25(11-14)12-17(18,19)20;/h13-14H,2-12H2,1H3,(H,23,26)(H2,21,22,24);1H
• InChIKey: GHYRUFRLFBIILW-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide?

The IUPAC name of N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide (CID 111915886) is N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide.

What is the SMILES notation for N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide?

The canonical SMILES for N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCCC1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide?

The InChIKey is GHYRUFRLFBIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O.HI/c1-2-21-16(22-9-7-15(26)23-13-5-3-4-6-13)24-14-8-10-25(11-14)12-17(18,19)20;/h13-14H,2-12H2,1H3,(H,23,26)(H2,21,22,24);1H.

What are the key properties of N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide?

N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 505.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111915886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).