tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate

C21H38F3N5O2 — CID 109378145

About tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 109378145) has the molecular formula C21H38F3N5O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 109378145
• Molecular Formula: C21H38F3N5O2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.30
• IUPAC Name: tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
• SMILES: C/N=C(\NCCC1CCCN(C(=O)OC(C)(C)C)C1)N1CCN(C(C)C(F)(F)F)CC1
• InChI: InChI=1S/C21H38F3N5O2/c1-16(21(22,23)24)27-11-13-28(14-12-27)18(25-5)26-9-8-17-7-6-10-29(15-17)19(30)31-20(2,3)4/h16-17H,6-15H2,1-5H3,(H,25,26)
• InChIKey: GNEUYQCRHDGQAA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 60.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.17
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 tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate (CID 109378145) is tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate is C/N=C(\NCCC1CCCN(C(=O)OC(C)(C)C)C1)N1CCN(C(C)C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate?

The InChIKey is GNEUYQCRHDGQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F3N5O2/c1-16(21(22,23)24)27-11-13-28(14-12-27)18(25-5)26-9-8-17-7-6-10-29(15-17)19(30)31-20(2,3)4/h16-17H,6-15H2,1-5H3,(H,25,26).

What are the key properties of tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate?

tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 109378145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).