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

C42H51F3N6O8S — CID 20707466

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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C42H51F3N6O8S/c1-8-9-10-11-12-29(15-18-35(52)47-41(54)42(43,44)45)57-33-16-13-24(2)21-34(33)59-60(55)50-30-22-28(14-17-32(30)56-7)38-48-39-36(31(46-6)23-51(39)49-38)40(53)58-37-26(4)19-25(3)20-27(37)5/h13-14,16-17,21-23,25-27,29,37,50H,8-12,15,18-20H2,1-5,7H3,(H,48,49)(H,47,52,54)
InChIKeyWVESMPMVWMFTOT-UHFFFAOYSA-N
MW856.96 g/mol
LogP9.20
Rot. Bonds18

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]oxyphenoxy]sulfinylamino]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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707466) has the molecular formula C42H51F3N6O8S and a molecular weight of 856.96 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]oxyphenoxy]sulfinylamino]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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20707466
Molecular FormulaC42H51F3N6O8S
Molecular Weight856.96 g/mol
Exact Mass856.34
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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C42H51F3N6O8S/c1-8-9-10-11-12-29(15-18-35(52)47-41(54)42(43,44)45)57-33-16-13-24(2)21-34(33)59-60(55)50-30-22-28(14-17-32(30)56-7)38-48-39-36(31(46-6)23-51(39)49-38)40(53)58-37-26(4)19-25(3)20-27(37)5/h13-14,16-17,21-23,25-27,29,37,50H,8-12,15,18-20H2,1-5,7H3,(H,48,49)(H,47,52,54)
InChIKeyWVESMPMVWMFTOT-UHFFFAOYSA-N
XLogP9.20
TPSA166.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.96
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]oxyphenoxy]sulfinylamino]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]oxyphenoxy]sulfinylamino]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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707466) 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]oxyphenoxy]sulfinylamino]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]oxyphenoxy]sulfinylamino]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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is WVESMPMVWMFTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N6O8S/c1-8-9-10-11-12-29(15-18-35(52)47-41(54)42(43,44)45)57-33-16-13-24(2)21-34(33)59-60(55)50-30-22-28(14-17-32(30)56-7)38-48-39-36(31(46-6)23-51(39)49-38)40(53)58-37-26(4)19-25(3)20-27(37)5/h13-14,16-17,21-23,25-27,29,37,50H,8-12,15,18-20H2,1-5,7H3,(H,48,49)(H,47,52,54).
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]oxyphenoxy]sulfinylamino]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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 856.96 g/mol, XLogP of 9.20, 18 rotatable bonds, 3 hydrogen bond donors, and 10 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]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).