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

C24H22F7N3O3 — CID 87443631

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

3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87443631) has the molecular formula C24H22F7N3O3 and a molecular weight of 533.44 g/mol. Its IUPAC name is 3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 87443631
• Molecular Formula: C24H22F7N3O3
• Molecular Weight: 533.44 g/mol
• Exact Mass: 533.15
• IUPAC Name: 3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: CCc1ccccc1Oc1ccnc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)n1
• InChI: InChI=1S/C24H22F7N3O3/c1-2-16-7-3-4-9-18(16)36-20-10-11-32-22(33-20)34(14-19(35)23(27,28)29)13-15-6-5-8-17(12-15)37-24(30,31)21(25)26/h3-12,19,21,35H,2,13-14H2,1H3
• InChIKey: OPRJAQJGTRAZGG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	6.00
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-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 87443631) is 3-[[4-(2-ethylphenoxy)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-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is CCc1ccccc1Oc1ccnc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)n1.

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

The InChIKey is OPRJAQJGTRAZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7N3O3/c1-2-16-7-3-4-9-18(16)36-20-10-11-32-22(33-20)34(14-19(35)23(27,28)29)13-15-6-5-8-17(12-15)37-24(30,31)21(25)26/h3-12,19,21,35H,2,13-14H2,1H3.

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

3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 533.44 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-ethylphenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87443631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).