3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid

C23H22F7NO3 — CID 144899344

IUPAC3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OCC2(F)CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1
InChIInChI=1S/C23H22F7NO3/c24-21(14-34-18-3-1-2-15(10-18)4-7-20(32)33)8-9-31(13-21)12-16-11-17(22(25,26)27)5-6-19(16)23(28,29)30/h1-3,5-6,10-11H,4,7-9,12-14H2,(H,32,33)
InChIKeyQBDWEJXHCJWACK-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.73
Rot. Bonds8

About 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 144899344) has the molecular formula C23H22F7NO3 and a molecular weight of 493.42 g/mol. Its IUPAC name is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid
PubChem CID144899344
Molecular FormulaC23H22F7NO3
Molecular Weight493.42 g/mol
Exact Mass493.15
IUPAC Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OCC2(F)CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1
InChIInChI=1S/C23H22F7NO3/c24-21(14-34-18-3-1-2-15(10-18)4-7-20(32)33)8-9-31(13-21)12-16-11-17(22(25,26)27)5-6-19(16)23(28,29)30/h1-3,5-6,10-11H,4,7-9,12-14H2,(H,32,33)
InChIKeyQBDWEJXHCJWACK-UHFFFAOYSA-N
XLogP5.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane
CID 144899232
(3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal
CID 155071035
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296128
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane
CID 144899244
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid
CID 155730994
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 123549691
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
3-[3-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725018

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid (CID 144899344) is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cccc(OCC2(F)CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1.
What is the InChIKey of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is QBDWEJXHCJWACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7NO3/c24-21(14-34-18-3-1-2-15(10-18)4-7-20(32)33)8-9-31(13-21)12-16-11-17(22(25,26)27)5-6-19(16)23(28,29)30/h1-3,5-6,10-11H,4,7-9,12-14H2,(H,32,33).
What are the key properties of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid?
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 493.42 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 144899344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).