1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol

C23H17F10N3O4 — CID 87443743

About 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol

1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 87443743) has the molecular formula C23H17F10N3O4 and a molecular weight of 589.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol
• PubChem CID: 87443743
• Molecular Formula: C23H17F10N3O4
• Molecular Weight: 589.39 g/mol
• Exact Mass: 589.11
• IUPAC Name: 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1nccc(Oc2cccc(OC(F)(F)F)c2)n1)C(F)(F)F
• InChI: InChI=1S/C23H17F10N3O4/c24-19(25)22(29,30)39-15-5-1-3-13(9-15)11-36(12-17(37)21(26,27)28)20-34-8-7-18(35-20)38-14-4-2-6-16(10-14)40-23(31,32)33/h1-10,17,19,37H,11-12H2
• InChIKey: GEBKZHCYHGYGTC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 76.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.39
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol (CID 87443743) is 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1nccc(Oc2cccc(OC(F)(F)F)c2)n1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol?

The InChIKey is GEBKZHCYHGYGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F10N3O4/c24-19(25)22(29,30)39-15-5-1-3-13(9-15)11-36(12-17(37)21(26,27)28)20-34-8-7-18(35-20)38-14-4-2-6-16(10-14)40-23(31,32)33/h1-10,17,19,37H,11-12H2.

What are the key properties of 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol?

1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 589.39 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-[4-[3-(trifluoromethoxy)phenoxy]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 87443743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).