5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one

C21H28F6N6O4 — CID 154825706

About 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one

5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825706) has the molecular formula C21H28F6N6O4 and a molecular weight of 542.48 g/mol. Its IUPAC name is 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154825706
• Molecular Formula: C21H28F6N6O4
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.21
• IUPAC Name: 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
• SMILES: CC[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)OC1CNNC(=O)C1C(F)(F)F
• InChI: InChI=1S/C21H28F6N6O4/c1-2-14(37-15-11-30-31-18(35)17(15)21(25,26)27)12-36-8-3-16(34)32-4-6-33(7-5-32)19-28-9-13(10-29-19)20(22,23)24/h9-10,14-15,17,30H,2-8,11-12H2,1H3,(H,31,35)/t14-,15?,17?/m0/s1
• InChIKey: NWPRXFBZKPVYPH-UQPPLGOBSA-N
• XLogP: 1.53
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one (CID 154825706) is 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one is CC[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)OC1CNNC(=O)C1C(F)(F)F.

What is the InChIKey of 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is NWPRXFBZKPVYPH-UQPPLGOBSA-N. The full InChI is InChI=1S/C21H28F6N6O4/c1-2-14(37-15-11-30-31-18(35)17(15)21(25,26)27)12-36-8-3-16(34)32-4-6-33(7-5-32)19-28-9-13(10-29-19)20(22,23)24/h9-10,14-15,17,30H,2-8,11-12H2,1H3,(H,31,35)/t14-,15?,17?/m0/s1.

What are the key properties of 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?

5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 542.48 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).