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

C31H36FNO4 — CID 46932092

IUPAC4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(-c3ccc(C(=O)O)c(C)c3)c2)cc1F
InChIInChI=1S/C31H36FNO4/c1-20-9-10-23(16-30(20)32)15-27-8-5-13-33(27)18-28(34)19-37-22(3)24-6-4-7-25(17-24)26-11-12-29(31(35)36)21(2)14-26/h4,6-7,9-12,14,16-17,22,27-28,34H,5,8,13,15,18-19H2,1-3H3,(H,35,36)/t22-,27+,28-/m1/s1
InChIKeyICZZUDWVJXUMIS-KKVCJECGSA-N
MW505.63 g/mol
LogP5.95
Rot. Bonds10

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

4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932092) has the molecular formula C31H36FNO4 and a molecular weight of 505.63 g/mol. Its IUPAC name is 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID46932092
Molecular FormulaC31H36FNO4
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(-c3ccc(C(=O)O)c(C)c3)c2)cc1F
InChIInChI=1S/C31H36FNO4/c1-20-9-10-23(16-30(20)32)15-27-8-5-13-33(27)18-28(34)19-37-22(3)24-6-4-7-25(17-24)26-11-12-29(31(35)36)21(2)14-26/h4,6-7,9-12,14,16-17,22,27-28,34H,5,8,13,15,18-19H2,1-3H3,(H,35,36)/t22-,27+,28-/m1/s1
InChIKeyICZZUDWVJXUMIS-KKVCJECGSA-N
XLogP5.95
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Encaleret
CID 46917559
N-[2-(4-Carbomethoxy-3-methylphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501351
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
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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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932092) is 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(-c3ccc(C(=O)O)c(C)c3)c2)cc1F.
What is the InChIKey of 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is ICZZUDWVJXUMIS-KKVCJECGSA-N. The full InChI is InChI=1S/C31H36FNO4/c1-20-9-10-23(16-30(20)32)15-27-8-5-13-33(27)18-28(34)19-37-22(3)24-6-4-7-25(17-24)26-11-12-29(31(35)36)21(2)14-26/h4,6-7,9-12,14,16-17,22,27-28,34H,5,8,13,15,18-19H2,1-3H3,(H,35,36)/t22-,27+,28-/m1/s1.
What are the key properties of 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 505.63 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).