tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate

C29H34F3N3O4S — CID 122601026

IUPACtert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C29H34F3N3O4S/c1-28(2,3)39-27(38)35-19-40-18-24(35)26(37)33-16-23(13-12-20-8-5-4-6-9-20)34(25(36)17-33)15-21-10-7-11-22(14-21)29(30,31)32/h4-11,14,23-24H,12-13,15-19H2,1-3H3/t23-,24-/m0/s1
InChIKeyFXAHYOPHDVZYNF-ZEQRLZLVSA-N
MW577.67 g/mol
LogP5.19
Rot. Bonds6

About tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 122601026) has the molecular formula C29H34F3N3O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate
PubChem CID122601026
Molecular FormulaC29H34F3N3O4S
Molecular Weight577.67 g/mol
Exact Mass577.22
IUPAC Nametert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C29H34F3N3O4S/c1-28(2,3)39-27(38)35-19-40-18-24(35)26(37)33-16-23(13-12-20-8-5-4-6-9-20)34(25(36)17-33)15-21-10-7-11-22(14-21)29(30,31)32/h4-11,14,23-24H,12-13,15-19H2,1-3H3/t23-,24-/m0/s1
InChIKeyFXAHYOPHDVZYNF-ZEQRLZLVSA-N
XLogP5.19
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate (CID 122601026) is tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is FXAHYOPHDVZYNF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H34F3N3O4S/c1-28(2,3)39-27(38)35-19-40-18-24(35)26(37)33-16-23(13-12-20-8-5-4-6-9-20)34(25(36)17-33)15-21-10-7-11-22(14-21)29(30,31)32/h4-11,14,23-24H,12-13,15-19H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 577.67 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 122601026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).