tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

C20H39F3IN5O2 — CID 109412978

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (PubChem CID 109412978) has the molecular formula C20H39F3IN5O2 and a molecular weight of 565.46 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109412978
• Molecular Formula: C20H39F3IN5O2
• Molecular Weight: 565.46 g/mol
• Exact Mass: 565.21
• IUPAC Name: tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
• SMILES: C/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C20H38F3N5O2.HI/c1-14(2)16(26-18(29)30-19(3,4)5)9-10-27(7)17(24-6)25-15-8-11-28(12-15)13-20(21,22)23;/h14-16H,8-13H2,1-7H3,(H,24,25)(H,26,29);1H
• InChIKey: QJXJOAJKOGFHRK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (CID 109412978) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is C/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The InChIKey is QJXJOAJKOGFHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F3N5O2.HI/c1-14(2)16(26-18(29)30-19(3,4)5)9-10-27(7)17(24-6)25-15-8-11-28(12-15)13-20(21,22)23;/h14-16H,8-13H2,1-7H3,(H,24,25)(H,26,29);1H.

What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 565.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).