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

C22H17ClF7N3O3 — CID 87445213

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

3-[[4-(3-chlorophenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87445213) has the molecular formula C22H17ClF7N3O3 and a molecular weight of 539.84 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenoxy)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-chlorophenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 87445213
• Molecular Formula: C22H17ClF7N3O3
• Molecular Weight: 539.84 g/mol
• Exact Mass: 539.08
• IUPAC Name: 3-[[4-(3-chlorophenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1nccc(Oc2cccc(Cl)c2)n1)C(F)(F)F
• InChI: InChI=1S/C22H17ClF7N3O3/c23-14-4-2-5-15(10-14)35-18-7-8-31-20(32-18)33(12-17(34)21(26,27)28)11-13-3-1-6-16(9-13)36-22(29,30)19(24)25/h1-10,17,19,34H,11-12H2
• InChIKey: KIESDGSVRIMALU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.84
LogP ≤ 5	6.09
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-chlorophenoxy)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-chlorophenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol (CID 87445213) is 3-[[4-(3-chlorophenoxy)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-chlorophenoxy)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-chlorophenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1nccc(Oc2cccc(Cl)c2)n1)C(F)(F)F.

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

The InChIKey is KIESDGSVRIMALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF7N3O3/c23-14-4-2-5-15(10-14)35-18-7-8-31-20(32-18)33(12-17(34)21(26,27)28)11-13-3-1-6-16(9-13)36-22(29,30)19(24)25/h1-10,17,19,34H,11-12H2.

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

3-[[4-(3-chlorophenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 539.84 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-chlorophenoxy)pyrimidin-2-yl]-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87445213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).