(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid

C32H36ClF3N2O5S — CID 126652750

IUPAC(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESC[C@H](CCO[C@H]1C[C@H](C(=O)O)N(S(C)(=O)=O)C1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36ClF3N2O5S/c1-22(16-17-43-26-18-29(31(39)40)38(20-26)44(2,41)42)37(19-25-14-9-15-28(30(25)33)32(34,35)36)21-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,29H,16-21H2,1-2H3,(H,39,40)/t22-,26+,29-/m1/s1
InChIKeyWOBCWWFFMXCJTB-GNPWNAQMSA-N
MW653.16 g/mol
LogP6.28
Rot. Bonds13

About (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid

(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 126652750) has the molecular formula C32H36ClF3N2O5S and a molecular weight of 653.16 g/mol. Its IUPAC name is (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID126652750
Molecular FormulaC32H36ClF3N2O5S
Molecular Weight653.16 g/mol
Exact Mass652.20
IUPAC Name(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESC[C@H](CCO[C@H]1C[C@H](C(=O)O)N(S(C)(=O)=O)C1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36ClF3N2O5S/c1-22(16-17-43-26-18-29(31(39)40)38(20-26)44(2,41)42)37(19-25-14-9-15-28(30(25)33)32(34,35)36)21-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,29H,16-21H2,1-2H3,(H,39,40)/t22-,26+,29-/m1/s1
InChIKeyWOBCWWFFMXCJTB-GNPWNAQMSA-N
XLogP6.28
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.16
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid 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

(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid
CID 155237798
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
CID 118224562
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine
CID 155237782
(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol
CID 155238004
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine
CID 118224535
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 123450815
4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate
CID 126652772
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide
CID 90740093
4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
CID 144886289
N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 118231690
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(5-methyl-1H-pyrazol-3-yl)oxy]propan-1-amine;2,2,2-trifluoroacetic acid
CID 87963237
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid
CID 10289895

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid (CID 126652750) is (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid is C[C@H](CCO[C@H]1C[C@H](C(=O)O)N(S(C)(=O)=O)C1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is WOBCWWFFMXCJTB-GNPWNAQMSA-N. The full InChI is InChI=1S/C32H36ClF3N2O5S/c1-22(16-17-43-26-18-29(31(39)40)38(20-26)44(2,41)42)37(19-25-14-9-15-28(30(25)33)32(34,35)36)21-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,29H,16-21H2,1-2H3,(H,39,40)/t22-,26+,29-/m1/s1.
What are the key properties of (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 653.16 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126652750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).