(2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one

C35H44FNO3 — CID 11049872

IUPAC(2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one
SMILESCCCC[C@H](COCc1ccccc1)C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C35H44FNO3/c1-2-3-8-29(26-40-25-28-9-5-4-6-10-28)23-32(35(39)37-22-7-11-34(37)24-38)17-14-27-12-15-30(16-13-27)31-18-20-33(36)21-19-31/h4-6,9-10,12-13,15-16,18-21,29,32,34,38H,2-3,7-8,11,14,17,22-26H2,1H3/t29-,32+,34-/m0/s1
InChIKeyAVJDDWIKAHIMIY-PMMLCMNPSA-N
MW545.74 g/mol
LogP7.44
Rot. Bonds15

About (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one

(2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one (PubChem CID 11049872) has the molecular formula C35H44FNO3 and a molecular weight of 545.74 g/mol. Its IUPAC name is (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one.

Molecular Properties

Compound Name(2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one
PubChem CID11049872
Molecular FormulaC35H44FNO3
Molecular Weight545.74 g/mol
Exact Mass545.33
IUPAC Name(2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one
SMILESCCCC[C@H](COCc1ccccc1)C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C35H44FNO3/c1-2-3-8-29(26-40-25-28-9-5-4-6-10-28)23-32(35(39)37-22-7-11-34(37)24-38)17-14-27-12-15-30(16-13-27)31-18-20-33(36)21-19-31/h4-6,9-10,12-13,15-16,18-21,29,32,34,38H,2-3,7-8,11,14,17,22-26H2,1H3/t29-,32+,34-/m0/s1
InChIKeyAVJDDWIKAHIMIY-PMMLCMNPSA-N
XLogP7.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-4-(2-fluorophenyl)-5-[(S)-hydroxy-(3-phenylphenyl)methyl]-1-methylpyrrolidin-2-one
CID 73354020
(4R,5R)-5-((S)-Biphenyl-4-yl-hydroxy-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397797
(4R,5R)-5-[(S)-[3-(4-fluorophenyl)phenyl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 44397852
(4R,5R)-5-((S)-Hydroxy-p-tolyl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397902
(4R,5R)-5-[(S)-[4-(4-fluorophenyl)phenyl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 44397981
(4S,5R)-4-(2-fluorophenyl)-5-[(S)-hydroxy-(4-phenylphenyl)methyl]-1-methylpyrrolidin-2-one
CID 73352531
(2S,4R)-4-(2-(benzyloxy)ethyl)-1-(2,2-diphenylacetyl)-pyrrolidine-2-carboxylic acid
CID 89677689
(4R)-4-benzyl-3-[(2S)-2-[(2-fluoro-4-methylphenyl)methyl]-3-phenylmethoxypropanoyl]-1,3-oxazolidin-2-one
CID 21580032
ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate
CID 134872172
(5S)-5-(4-fluorophenyl)-N-[(2S)-1-hydroxy-1-phenylpropan-2-yl]-5-methoxy-N-methylpentanamide
CID 57758900
(5S)-5-(4-fluorophenyl)-N-[(2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-5-trityloxypentanamide
CID 57758914
3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
CID 58581178

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one?
The IUPAC name of (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one (CID 11049872) is (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one.
What is the SMILES notation for (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one?
The canonical SMILES for (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one is CCCC[C@H](COCc1ccccc1)C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one?
The InChIKey is AVJDDWIKAHIMIY-PMMLCMNPSA-N. The full InChI is InChI=1S/C35H44FNO3/c1-2-3-8-29(26-40-25-28-9-5-4-6-10-28)23-32(35(39)37-22-7-11-34(37)24-38)17-14-27-12-15-30(16-13-27)31-18-20-33(36)21-19-31/h4-6,9-10,12-13,15-16,18-21,29,32,34,38H,2-3,7-8,11,14,17,22-26H2,1H3/t29-,32+,34-/m0/s1.
What are the key properties of (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one?
(2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one has a molecular weight of 545.74 g/mol, XLogP of 7.44, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[2-[4-(4-fluorophenyl)phenyl]ethyl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)octan-1-one is sourced from PubChem (CID 11049872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).