3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid

C20H24F3N3O4 — CID 134811234

IUPAC3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OCC3CCN(C(=O)CCC(F)(F)F)CC3)ccc21
InChIInChI=1S/C20H24F3N3O4/c21-20(22,23)7-3-18(27)25-8-4-14(5-9-25)13-30-16-1-2-17-15(11-16)12-24-26(17)10-6-19(28)29/h1-2,11-12,14H,3-10,13H2,(H,28,29)
InChIKeyNUQCMGPOFIDUEF-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.47
Rot. Bonds8

About 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid

3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid (PubChem CID 134811234) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
PubChem CID134811234
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OCC3CCN(C(=O)CCC(F)(F)F)CC3)ccc21
InChIInChI=1S/C20H24F3N3O4/c21-20(22,23)7-3-18(27)25-8-4-14(5-9-25)13-30-16-1-2-17-15(11-16)12-24-26(17)10-6-19(28)29/h1-2,11-12,14H,3-10,13H2,(H,28,29)
InChIKeyNUQCMGPOFIDUEF-UHFFFAOYSA-N
XLogP3.47
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid (CID 134811234) is 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid is O=C(O)CCn1ncc2cc(OCC3CCN(C(=O)CCC(F)(F)F)CC3)ccc21.
What is the InChIKey of 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The InChIKey is NUQCMGPOFIDUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c21-20(22,23)7-3-18(27)25-8-4-14(5-9-25)13-30-16-1-2-17-15(11-16)12-24-26(17)10-6-19(28)29/h1-2,11-12,14H,3-10,13H2,(H,28,29).
What are the key properties of 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid has a molecular weight of 427.42 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134811234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).