3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid

C23H25F4N3O3 — CID 90017545

IUPAC3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C23H25F4N3O3/c24-18-10-16(21(31)32)2-3-17(18)19-11-29-20(12-28-19)33-13-15-4-8-30(9-5-15)14-22(6-1-7-22)23(25,26)27/h2-3,10-12,15H,1,4-9,13-14H2,(H,31,32)
InChIKeyAZTTWGAPHCXCPU-UHFFFAOYSA-N
MW467.46 g/mol
LogP4.80
Rot. Bonds7

About 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid

3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid (PubChem CID 90017545) has the molecular formula C23H25F4N3O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid
PubChem CID90017545
Molecular FormulaC23H25F4N3O3
Molecular Weight467.46 g/mol
Exact Mass467.18
IUPAC Name3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C23H25F4N3O3/c24-18-10-16(21(31)32)2-3-17(18)19-11-29-20(12-28-19)33-13-15-4-8-30(9-5-15)14-22(6-1-7-22)23(25,26)27/h2-3,10-12,15H,1,4-9,13-14H2,(H,31,32)
InChIKeyAZTTWGAPHCXCPU-UHFFFAOYSA-N
XLogP4.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid (CID 90017545) is 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid?
The InChIKey is AZTTWGAPHCXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O3/c24-18-10-16(21(31)32)2-3-17(18)19-11-29-20(12-28-19)33-13-15-4-8-30(9-5-15)14-22(6-1-7-22)23(25,26)27/h2-3,10-12,15H,1,4-9,13-14H2,(H,31,32).
What are the key properties of 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid?
3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid has a molecular weight of 467.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 90017545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).