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

C25H27F4NO3 — CID 90018213

IUPAC2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F
InChIInChI=1S/C25H27F4NO3/c26-22-14-19(4-7-21(22)23(31)32)18-2-5-20(6-3-18)33-15-17-8-12-30(13-9-17)16-24(10-1-11-24)25(27,28)29/h2-7,14,17H,1,8-13,15-16H2,(H,31,32)
InChIKeyYRUJMDBRIOSEHZ-UHFFFAOYSA-N
MW465.49 g/mol
LogP6.01
Rot. Bonds7

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

2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 90018213) has the molecular formula C25H27F4NO3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
PubChem CID90018213
Molecular FormulaC25H27F4NO3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC Name2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F
InChIInChI=1S/C25H27F4NO3/c26-22-14-19(4-7-21(22)23(31)32)18-2-5-20(6-3-18)33-15-17-8-12-30(13-9-17)16-24(10-1-11-24)25(27,28)29/h2-7,14,17H,1,8-13,15-16H2,(H,31,32)
InChIKeyYRUJMDBRIOSEHZ-UHFFFAOYSA-N
XLogP6.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid (CID 90018213) is 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is YRUJMDBRIOSEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4NO3/c26-22-14-19(4-7-21(22)23(31)32)18-2-5-20(6-3-18)33-15-17-8-12-30(13-9-17)16-24(10-1-11-24)25(27,28)29/h2-7,14,17H,1,8-13,15-16H2,(H,31,32).
What are the key properties of 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid?
2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 465.49 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 90018213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).