(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C36H44F3N5O4S — CID 21340144

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCc1ccc(C)cc1OS(=O)Nc1cc(-c2nc3c(C(=O)OC4C(C)CC(C)CC4C)c(C(F)(F)F)cn3[nH]2)ccc1N1CCCCC1
InChIInChI=1S/C36H44F3N5O4S/c1-6-25-11-10-21(2)18-30(25)48-49(46)42-28-19-26(12-13-29(28)43-14-8-7-9-15-43)33-40-34-31(27(36(37,38)39)20-44(34)41-33)35(45)47-32-23(4)16-22(3)17-24(32)5/h10-13,18-20,22-24,32,42H,6-9,14-17H2,1-5H3,(H,40,41)
InChIKeyFIVNBIBYKFIUJW-UHFFFAOYSA-N
MW699.84 g/mol
LogP8.51
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340144) has the molecular formula C36H44F3N5O4S and a molecular weight of 699.84 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340144
Molecular FormulaC36H44F3N5O4S
Molecular Weight699.84 g/mol
Exact Mass699.31
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCc1ccc(C)cc1OS(=O)Nc1cc(-c2nc3c(C(=O)OC4C(C)CC(C)CC4C)c(C(F)(F)F)cn3[nH]2)ccc1N1CCCCC1
InChIInChI=1S/C36H44F3N5O4S/c1-6-25-11-10-21(2)18-30(25)48-49(46)42-28-19-26(12-13-29(28)43-14-8-7-9-15-43)33-40-34-31(27(36(37,38)39)20-44(34)41-33)35(45)47-32-23(4)16-22(3)17-24(32)5/h10-13,18-20,22-24,32,42H,6-9,14-17H2,1-5H3,(H,40,41)
InChIKeyFIVNBIBYKFIUJW-UHFFFAOYSA-N
XLogP8.51
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340144) is (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCc1ccc(C)cc1OS(=O)Nc1cc(-c2nc3c(C(=O)OC4C(C)CC(C)CC4C)c(C(F)(F)F)cn3[nH]2)ccc1N1CCCCC1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is FIVNBIBYKFIUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N5O4S/c1-6-25-11-10-21(2)18-30(25)48-49(46)42-28-19-26(12-13-29(28)43-14-8-7-9-15-43)33-40-34-31(27(36(37,38)39)20-44(34)41-33)35(45)47-32-23(4)16-22(3)17-24(32)5/h10-13,18-20,22-24,32,42H,6-9,14-17H2,1-5H3,(H,40,41).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 699.84 g/mol, XLogP of 8.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).