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

C32H36ClF3N2O5S — CID 126668185

IUPACmethyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)CN1S(C)(=O)=O
InChIInChI=1S/C32H36ClF3N2O5S/c1-42-31(39)29-19-26(21-38(29)44(2,40)41)43-18-10-17-37(20-25-15-9-16-28(30(25)33)32(34,35)36)22-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-9,11-16,26-27,29H,10,17-22H2,1-2H3/t26-,29-/m0/s1
InChIKeyHAPOHGPXEDUHIJ-WNJJXGMVSA-N
MW653.16 g/mol
LogP5.98
Rot. Bonds13

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

methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 126668185) has the molecular formula C32H36ClF3N2O5S and a molecular weight of 653.16 g/mol. Its IUPAC name is methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID126668185
Molecular FormulaC32H36ClF3N2O5S
Molecular Weight653.16 g/mol
Exact Mass652.20
IUPAC Namemethyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)CN1S(C)(=O)=O
InChIInChI=1S/C32H36ClF3N2O5S/c1-42-31(39)29-19-26(21-38(29)44(2,40)41)43-18-10-17-37(20-25-15-9-16-28(30(25)33)32(34,35)36)22-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-9,11-16,26-27,29H,10,17-22H2,1-2H3/t26-,29-/m0/s1
InChIKeyHAPOHGPXEDUHIJ-WNJJXGMVSA-N
XLogP5.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.16
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate (CID 126668185) is methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)CN1S(C)(=O)=O.
What is the InChIKey of methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is HAPOHGPXEDUHIJ-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H36ClF3N2O5S/c1-42-31(39)29-19-26(21-38(29)44(2,40)41)43-18-10-17-37(20-25-15-9-16-28(30(25)33)32(34,35)36)22-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-9,11-16,26-27,29H,10,17-22H2,1-2H3/t26-,29-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 653.16 g/mol, XLogP of 5.98, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 126668185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).