2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid

C32H38FNO4 — CID 46932560

IUPAC2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
SMILESCCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(C)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C32H38FNO4/c1-4-24-18-25(13-14-30(24)32(36)37)29-10-6-5-9-28(29)22(3)38-20-27(35)19-34-15-7-8-26(34)16-23-12-11-21(2)31(33)17-23/h5-6,9-14,17-18,22,26-27,35H,4,7-8,15-16,19-20H2,1-3H3,(H,36,37)/t22-,26+,27-/m1/s1
InChIKeyWWUGKRTVWDYYSZ-VYCLJVNGSA-N
MW519.66 g/mol
LogP6.21
Rot. Bonds11

About 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid

2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (PubChem CID 46932560) has the molecular formula C32H38FNO4 and a molecular weight of 519.66 g/mol. Its IUPAC name is 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
PubChem CID46932560
Molecular FormulaC32H38FNO4
Molecular Weight519.66 g/mol
Exact Mass519.28
IUPAC Name2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
SMILESCCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(C)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C32H38FNO4/c1-4-24-18-25(13-14-30(24)32(36)37)29-10-6-5-9-28(29)22(3)38-20-27(35)19-34-15-7-8-26(34)16-23-12-11-21(2)31(33)17-23/h5-6,9-14,17-18,22,26-27,35H,4,7-8,15-16,19-20H2,1-3H3,(H,36,37)/t22-,26+,27-/m1/s1
InChIKeyWWUGKRTVWDYYSZ-VYCLJVNGSA-N
XLogP6.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Encaleret
CID 46917559
4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 51347014
2'-[1-[(2R)-2-hydroxy-3-[[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino]propoxy]ethyl]biphenyl-4-carboxylic acid
CID 53318971
2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
CID 44522805
4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 51346981
4-[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 53318993
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-methylbenzoic acid
CID 77105310
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-methylphenyl]-3-methylbenzoic acid
CID 77105312
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 77105691
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 77107911
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 90317171
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-fluorophenyl]-3-methylbenzoic acid
CID 90317182

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (CID 46932560) is 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is CCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(C)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The InChIKey is WWUGKRTVWDYYSZ-VYCLJVNGSA-N. The full InChI is InChI=1S/C32H38FNO4/c1-4-24-18-25(13-14-30(24)32(36)37)29-10-6-5-9-28(29)22(3)38-20-27(35)19-34-15-7-8-26(34)16-23-12-11-21(2)31(33)17-23/h5-6,9-14,17-18,22,26-27,35H,4,7-8,15-16,19-20H2,1-3H3,(H,36,37)/t22-,26+,27-/m1/s1.
What are the key properties of 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid has a molecular weight of 519.66 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46932560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).