3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

C25H24F7N3O3 — CID 87448648

About 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87448648) has the molecular formula C25H24F7N3O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 87448648
• Molecular Formula: C25H24F7N3O3
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.17
• IUPAC Name: 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: CCc1cc(C)cc(Oc2ccnc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)n2)c1
• InChI: InChI=1S/C25H24F7N3O3/c1-3-16-9-15(2)10-19(11-16)37-21-7-8-33-23(34-21)35(14-20(36)24(28,29)30)13-17-5-4-6-18(12-17)38-25(31,32)22(26)27/h4-12,20,22,36H,3,13-14H2,1-2H3
• InChIKey: HJGWFUJHHVUBQX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 87448648) is 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is CCc1cc(C)cc(Oc2ccnc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)n2)c1.

What is the InChIKey of 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is HJGWFUJHHVUBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7N3O3/c1-3-16-9-15(2)10-19(11-16)37-21-7-8-33-23(34-21)35(14-20(36)24(28,29)30)13-17-5-4-6-18(12-17)38-25(31,32)22(26)27/h4-12,20,22,36H,3,13-14H2,1-2H3.

What are the key properties of 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 547.47 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-ethyl-5-methylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87448648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).