tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate

C20H30F3N5O4 — CID 146218890

About tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate

tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate (PubChem CID 146218890) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate
• PubChem CID: 146218890
• Molecular Formula: C20H30F3N5O4
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.22
• IUPAC Name: tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate
• SMILES: CC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H30F3N5O4/c1-14(26-18(30)32-19(2,3)4)13-31-10-5-16(29)27-6-8-28(9-7-27)17-24-11-15(12-25-17)20(21,22)23/h11-12,14H,5-10,13H2,1-4H3,(H,26,30)
• InChIKey: QXFSYJPUENTLRG-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate (CID 146218890) is tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate is CC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate?

The InChIKey is QXFSYJPUENTLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O4/c1-14(26-18(30)32-19(2,3)4)13-31-10-5-16(29)27-6-8-28(9-7-27)17-24-11-15(12-25-17)20(21,22)23/h11-12,14H,5-10,13H2,1-4H3,(H,26,30).

What are the key properties of tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate?

tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate has a molecular weight of 461.49 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate is sourced from PubChem (CID 146218890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).