tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

C36H41F3N6O5 — CID 155205648

IUPACtert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)(F)F)CC5)cnn34)cc2C1
InChIInChI=1S/C36H41F3N6O5/c1-34(2,3)50-33(48)42(4)27-17-24-10-11-25(16-26(24)18-27)29-20-40-31-32(47)44(22-41-45(29)31)21-35(49)12-14-43(15-13-35)30(46)19-28(36(37,38)39)23-8-6-5-7-9-23/h5-11,16,20,22,27-28,49H,12-15,17-19,21H2,1-4H3
InChIKeyDJIYSYXJVVLIMK-UHFFFAOYSA-N
MW694.76 g/mol
LogP4.98
Rot. Bonds7

About tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate

tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (PubChem CID 155205648) has the molecular formula C36H41F3N6O5 and a molecular weight of 694.76 g/mol. Its IUPAC name is tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
PubChem CID155205648
Molecular FormulaC36H41F3N6O5
Molecular Weight694.76 g/mol
Exact Mass694.31
IUPAC Nametert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)(F)F)CC5)cnn34)cc2C1
InChIInChI=1S/C36H41F3N6O5/c1-34(2,3)50-33(48)42(4)27-17-24-10-11-25(16-26(24)18-27)29-20-40-31-32(47)44(22-41-45(29)31)21-35(49)12-14-43(15-13-35)30(46)19-28(36(37,38)39)23-8-6-5-7-9-23/h5-11,16,20,22,27-28,49H,12-15,17-19,21H2,1-4H3
InChIKeyDJIYSYXJVVLIMK-UHFFFAOYSA-N
XLogP4.98
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.76
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate (CID 155205648) is tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)(F)F)CC5)cnn34)cc2C1.
What is the InChIKey of tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
The InChIKey is DJIYSYXJVVLIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O5/c1-34(2,3)50-33(48)42(4)27-17-24-10-11-25(16-26(24)18-27)29-20-40-31-32(47)44(22-41-45(29)31)21-35(49)12-14-43(15-13-35)30(46)19-28(36(37,38)39)23-8-6-5-7-9-23/h5-11,16,20,22,27-28,49H,12-15,17-19,21H2,1-4H3.
What are the key properties of tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate?
tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate has a molecular weight of 694.76 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155205648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).