(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C42H51F3N6O6 — CID 21058965

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C42H51F3N6O6/c1-8-9-10-11-12-29(15-18-35(52)48-41(54)42(43,44)45)56-34-16-13-24(2)21-30(34)47-31-22-28(14-17-33(31)55-7)38-49-39-36(32(46-6)23-51(39)50-38)40(53)57-37-26(4)19-25(3)20-27(37)5/h13-14,16-17,21-23,25-27,29,37,47H,8-12,15,18-20H2,1-5,7H3,(H,49,50)(H,48,52,54)
InChIKeyLUURCYCKJJQEDO-UHFFFAOYSA-N
MW792.90 g/mol
LogP9.87
Rot. Bonds16

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21058965) has the molecular formula C42H51F3N6O6 and a molecular weight of 792.90 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21058965
Molecular FormulaC42H51F3N6O6
Molecular Weight792.90 g/mol
Exact Mass792.38
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C42H51F3N6O6/c1-8-9-10-11-12-29(15-18-35(52)48-41(54)42(43,44)45)56-34-16-13-24(2)21-30(34)47-31-22-28(14-17-33(31)55-7)38-49-39-36(32(46-6)23-51(39)50-38)40(53)57-37-26(4)19-25(3)20-27(37)5/h13-14,16-17,21-23,25-27,29,37,47H,8-12,15,18-20H2,1-5,7H3,(H,49,50)(H,48,52,54)
InChIKeyLUURCYCKJJQEDO-UHFFFAOYSA-N
XLogP9.87
TPSA140.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.90
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-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) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21058965) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is LUURCYCKJJQEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N6O6/c1-8-9-10-11-12-29(15-18-35(52)48-41(54)42(43,44)45)56-34-16-13-24(2)21-30(34)47-31-22-28(14-17-33(31)55-7)38-49-39-36(32(46-6)23-51(39)50-38)40(53)57-37-26(4)19-25(3)20-27(37)5/h13-14,16-17,21-23,25-27,29,37,47H,8-12,15,18-20H2,1-5,7H3,(H,49,50)(H,48,52,54).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 792.90 g/mol, XLogP of 9.87, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21058965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).