1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid

C15H21F3N6O4 — CID 174218118

About 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid

1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid (PubChem CID 174218118) has the molecular formula C15H21F3N6O4 and a molecular weight of 406.37 g/mol. Its IUPAC name is 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid
• PubChem CID: 174218118
• Molecular Formula: C15H21F3N6O4
• Molecular Weight: 406.37 g/mol
• Exact Mass: 406.16
• IUPAC Name: 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid
• SMILES: CC(CNOCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)O
• InChI: InChI=1S/C15H21F3N6O4/c1-10(22-14(26)27)6-21-28-9-12(25)23-2-4-24(5-3-23)13-19-7-11(8-20-13)15(16,17)18/h7-8,10,21-22H,2-6,9H2,1H3,(H,26,27)
• InChIKey: RWNDIKDHWLMDFZ-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.37
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid?

The IUPAC name of 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid (CID 174218118) is 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid.

What is the SMILES notation for 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid?

The canonical SMILES for 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid is CC(CNOCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)O.

What is the InChIKey of 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid?

The InChIKey is RWNDIKDHWLMDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6O4/c1-10(22-14(26)27)6-21-28-9-12(25)23-2-4-24(5-3-23)13-19-7-11(8-20-13)15(16,17)18/h7-8,10,21-22H,2-6,9H2,1H3,(H,26,27).

What are the key properties of 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid?

1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid has a molecular weight of 406.37 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid is sourced from PubChem (CID 174218118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).