tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C37H50F3N7O5Si — CID 151387859

IUPACtert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C37H50F3N7O5Si/c1-22-31(23(2)52-44-22)24-11-12-27-28(20-47(30(27)16-24)21-50-13-14-53(8,9)10)32-29(37(38,39)40)17-41-34(43-32)42-26-15-25(33(48)45(6)7)18-46(19-26)35(49)51-36(3,4)5/h11-12,16-17,20,25-26H,13-15,18-19,21H2,1-10H3,(H,41,42,43)/t25-,26+/m1/s1
InChIKeyOTULASKSSYGYCW-FTJBHMTQSA-N
MW757.93 g/mol
LogP7.83
Rot. Bonds10

About tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 151387859) has the molecular formula C37H50F3N7O5Si and a molecular weight of 757.93 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID151387859
Molecular FormulaC37H50F3N7O5Si
Molecular Weight757.93 g/mol
Exact Mass757.36
IUPAC Nametert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C37H50F3N7O5Si/c1-22-31(23(2)52-44-22)24-11-12-27-28(20-47(30(27)16-24)21-50-13-14-53(8,9)10)32-29(37(38,39)40)17-41-34(43-32)42-26-15-25(33(48)45(6)7)18-46(19-26)35(49)51-36(3,4)5/h11-12,16-17,20,25-26H,13-15,18-19,21H2,1-10H3,(H,41,42,43)/t25-,26+/m1/s1
InChIKeyOTULASKSSYGYCW-FTJBHMTQSA-N
XLogP7.83
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.93
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 151387859) is tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is OTULASKSSYGYCW-FTJBHMTQSA-N. The full InChI is InChI=1S/C37H50F3N7O5Si/c1-22-31(23(2)52-44-22)24-11-12-27-28(20-47(30(27)16-24)21-50-13-14-53(8,9)10)32-29(37(38,39)40)17-41-34(43-32)42-26-15-25(33(48)45(6)7)18-46(19-26)35(49)51-36(3,4)5/h11-12,16-17,20,25-26H,13-15,18-19,21H2,1-10H3,(H,41,42,43)/t25-,26+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 757.93 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 151387859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).