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

C31H34ClF3N2O5S — CID 118224667

IUPAC(2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1C[C@@H](OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C31H34ClF3N2O5S/c1-43(40,41)37-20-25(18-28(37)30(38)39)42-17-9-16-36(19-24-14-8-15-27(29(24)32)31(33,34)35)21-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-15,25-26,28H,9,16-21H2,1H3,(H,38,39)/t25-,28-/m0/s1
InChIKeyAYQWLNJHYIYEAJ-LSYYVWMOSA-N
MW639.14 g/mol
LogP5.89
Rot. Bonds13

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

(2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 118224667) has the molecular formula C31H34ClF3N2O5S and a molecular weight of 639.14 g/mol. Its IUPAC name is (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID118224667
Molecular FormulaC31H34ClF3N2O5S
Molecular Weight639.14 g/mol
Exact Mass638.18
IUPAC Name(2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1C[C@@H](OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C31H34ClF3N2O5S/c1-43(40,41)37-20-25(18-28(37)30(38)39)42-17-9-16-36(19-24-14-8-15-27(29(24)32)31(33,34)35)21-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-15,25-26,28H,9,16-21H2,1H3,(H,38,39)/t25-,28-/m0/s1
InChIKeyAYQWLNJHYIYEAJ-LSYYVWMOSA-N
XLogP5.89
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.14
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid (CID 118224667) is (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid is CS(=O)(=O)N1C[C@@H](OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is AYQWLNJHYIYEAJ-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H34ClF3N2O5S/c1-43(40,41)37-20-25(18-28(37)30(38)39)42-17-9-16-36(19-24-14-8-15-27(29(24)32)31(33,34)35)21-26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-15,25-26,28H,9,16-21H2,1H3,(H,38,39)/t25-,28-/m0/s1.
What are the key properties of (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 639.14 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118224667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).