[1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid

C23H20F4N2O5 — CID 22261831

About [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid

[1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid (PubChem CID 22261831) has the molecular formula C23H20F4N2O5 and a molecular weight of 480.41 g/mol. Its IUPAC name is [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
• PubChem CID: 22261831
• Molecular Formula: C23H20F4N2O5
• Molecular Weight: 480.41 g/mol
• Exact Mass: 480.13
• IUPAC Name: [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
• SMILES: O=C(O)NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccc(Oc2cccnc2)cc1
• InChI: InChI=1S/C23H20F4N2O5/c24-21(25)23(26,27)34-17-4-1-3-14(11-17)12-19(29-22(31)32)20(30)15-6-8-16(9-7-15)33-18-5-2-10-28-13-18/h1-11,13,19-21,29-30H,12H2,(H,31,32)
• InChIKey: IMWLJKAZVIMYNL-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.41
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid?

The IUPAC name of [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid (CID 22261831) is [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid.

What is the SMILES notation for [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid?

The canonical SMILES for [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid is O=C(O)NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccc(Oc2cccnc2)cc1.

What is the InChIKey of [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid?

The InChIKey is IMWLJKAZVIMYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O5/c24-21(25)23(26,27)34-17-4-1-3-14(11-17)12-19(29-22(31)32)20(30)15-6-8-16(9-7-15)33-18-5-2-10-28-13-18/h1-11,13,19-21,29-30H,12H2,(H,31,32).

What are the key properties of [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid?

[1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid has a molecular weight of 480.41 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 22261831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).