5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

C20H26F6N6O4 — CID 154826449

About 5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826449) has the molecular formula C20H26F6N6O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is 5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826449
• Molecular Formula: C20H26F6N6O4
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.19
• IUPAC Name: 5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
• SMILES: C[C@@H](COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)C1)NC1CNNC(=O)C1C(F)(F)F
• InChI: InChI=1S/C20H26F6N6O4/c1-11(30-14-8-29-31-17(34)16(14)20(24,25)26)10-35-5-3-15(33)32-4-2-13(9-32)36-18-27-6-12(7-28-18)19(21,22)23/h6-7,11,13-14,16,29-30H,2-5,8-10H2,1H3,(H,31,34)/t11-,13?,14?,16?/m0/s1
• InChIKey: CDVHFFVOTWLTJZ-VBTSJIPESA-N
• XLogP: 1.04
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
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-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (CID 154826449) is 5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

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

The canonical SMILES for 5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is C[C@@H](COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)C1)NC1CNNC(=O)C1C(F)(F)F.

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

The InChIKey is CDVHFFVOTWLTJZ-VBTSJIPESA-N. The full InChI is InChI=1S/C20H26F6N6O4/c1-11(30-14-8-29-31-17(34)16(14)20(24,25)26)10-35-5-3-15(33)32-4-2-13(9-32)36-18-27-6-12(7-28-18)19(21,22)23/h6-7,11,13-14,16,29-30H,2-5,8-10H2,1H3,(H,31,34)/t11-,13?,14?,16?/m0/s1.

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

5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 528.45 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).