1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C71H92F6N12O12Si2 — CID 163624229

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C36H47F3N6O6Si.C35H45F3N6O6Si/c1-21-30(22(2)51-43-21)23-10-11-26-27(19-45(29(26)15-23)20-49-12-13-52(7,8)9)31-28(36(37,38)39)16-40-33(42-31)41-25-14-24(32(46)48-6)17-44(18-25)34(47)50-35(3,4)5;1-20-29(21(2)50-42-20)22-9-10-25-26(18-44(28(25)14-22)19-48-11-12-51(6,7)8)30-27(35(36,37)38)15-39-32(41-30)40-24-13-23(31(45)46)16-43(17-24)33(47)49-34(3,4)5/h10-11,15-16,19,24-25H,12-14,17-18,20H2,1-9H3,(H,40,41,42);9-10,14-15,18,23-24H,11-13,16-17,19H2,1-8H3,(H,45,46)(H,39,40,41)/t24-,25+;23-,24+/m11/s1
InChIKeyHQSFIECIJGUEMG-LVOFTJBWSA-N
MW1475.75 g/mol
LogP15.74
Rot. Bonds20

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 163624229) has the molecular formula C71H92F6N12O12Si2 and a molecular weight of 1475.75 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID163624229
Molecular FormulaC71H92F6N12O12Si2
Molecular Weight1475.75 g/mol
Exact Mass1474.64
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C36H47F3N6O6Si.C35H45F3N6O6Si/c1-21-30(22(2)51-43-21)23-10-11-26-27(19-45(29(26)15-23)20-49-12-13-52(7,8)9)31-28(36(37,38)39)16-40-33(42-31)41-25-14-24(32(46)48-6)17-44(18-25)34(47)50-35(3,4)5;1-20-29(21(2)50-42-20)22-9-10-25-26(18-44(28(25)14-22)19-48-11-12-51(6,7)8)30-27(35(36,37)38)15-39-32(41-30)40-24-13-23(31(45)46)16-43(17-24)33(47)49-34(3,4)5/h10-11,15-16,19,24-25H,12-14,17-18,20H2,1-9H3,(H,40,41,42);9-10,14-15,18,23-24H,11-13,16-17,19H2,1-8H3,(H,45,46)(H,39,40,41)/t24-,25+;23-,24+/m11/s1
InChIKeyHQSFIECIJGUEMG-LVOFTJBWSA-N
XLogP15.74
TPSA278.68 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.75
LogP ≤ 515.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid
CID 139330951
3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 139331159
tert-butyl 2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 139331240
tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139339058
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139339544
tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
CID 150713143
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
tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 151740112
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 152187496
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 152599048
(6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-pyrimidin-5-ylpiperidin-2-one
CID 159959132
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 161556396

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 163624229) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is HQSFIECIJGUEMG-LVOFTJBWSA-N. The full InChI is InChI=1S/C36H47F3N6O6Si.C35H45F3N6O6Si/c1-21-30(22(2)51-43-21)23-10-11-26-27(19-45(29(26)15-23)20-49-12-13-52(7,8)9)31-28(36(37,38)39)16-40-33(42-31)41-25-14-24(32(46)48-6)17-44(18-25)34(47)50-35(3,4)5;1-20-29(21(2)50-42-20)22-9-10-25-26(18-44(28(25)14-22)19-48-11-12-51(6,7)8)30-27(35(36,37)38)15-39-32(41-30)40-24-13-23(31(45)46)16-43(17-24)33(47)49-34(3,4)5/h10-11,15-16,19,24-25H,12-14,17-18,20H2,1-9H3,(H,40,41,42);9-10,14-15,18,23-24H,11-13,16-17,19H2,1-8H3,(H,45,46)(H,39,40,41)/t24-,25+;23-,24+/m11/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 1475.75 g/mol, XLogP of 15.74, 20 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 163624229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).