tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid

C21H23F5N2O4 — CID 22261943

IUPACtert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1cccc(F)n1
InChIInChI=1S/C21H23F5N2O4/c1-20(2,3)28(19(30)31)15(17(29)14-8-5-9-16(22)27-14)11-12-6-4-7-13(10-12)32-21(25,26)18(23)24/h4-10,15,17-18,29H,11H2,1-3H3,(H,30,31)
InChIKeyUFNCRZLRUQQYRB-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid

tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid (PubChem CID 22261943) has the molecular formula C21H23F5N2O4 and a molecular weight of 462.42 g/mol. Its IUPAC name is tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
PubChem CID22261943
Molecular FormulaC21H23F5N2O4
Molecular Weight462.42 g/mol
Exact Mass462.16
IUPAC Nametert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1cccc(F)n1
InChIInChI=1S/C21H23F5N2O4/c1-20(2,3)28(19(30)31)15(17(29)14-8-5-9-16(22)27-14)11-12-6-4-7-13(10-12)32-21(25,26)18(23)24/h4-10,15,17-18,29H,11H2,1-3H3,(H,30,31)
InChIKeyUFNCRZLRUQQYRB-UHFFFAOYSA-N
XLogP4.88
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid (CID 22261943) is tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1cccc(F)n1.
What is the InChIKey of tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid?
The InChIKey is UFNCRZLRUQQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N2O4/c1-20(2,3)28(19(30)31)15(17(29)14-8-5-9-16(22)27-14)11-12-6-4-7-13(10-12)32-21(25,26)18(23)24/h4-10,15,17-18,29H,11H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid?
tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid has a molecular weight of 462.42 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 22261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).