cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide

C18H32F3IN4O2 — CID 109377022

About cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide

cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide (PubChem CID 109377022) has the molecular formula C18H32F3IN4O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

• Compound Name: cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
• PubChem CID: 109377022
• Molecular Formula: C18H32F3IN4O2
• Molecular Weight: 520.38 g/mol
• Exact Mass: 520.15
• IUPAC Name: cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
• SMILES: C/N=C(\NCCCC(=O)OC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H31F3N4O2.HI/c1-14(18(19,20)21)24-10-12-25(13-11-24)17(22-2)23-9-5-8-16(26)27-15-6-3-4-7-15;/h14-15H,3-13H2,1-2H3,(H,22,23);1H
• InChIKey: DXXROJFUBGDHJT-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide?

The IUPAC name of cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide (CID 109377022) is cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide.

What is the SMILES notation for cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide?

The canonical SMILES for cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide is C/N=C(\NCCCC(=O)OC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide?

The InChIKey is DXXROJFUBGDHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N4O2.HI/c1-14(18(19,20)21)24-10-12-25(13-11-24)17(22-2)23-9-5-8-16(26)27-15-6-3-4-7-15;/h14-15H,3-13H2,1-2H3,(H,22,23);1H.

What are the key properties of cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide?

cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide has a molecular weight of 520.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 109377022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).