(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C44H56F3N7O4 — CID 58856840

IUPAC(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(OCCCCCCCC)ccc3/N=C/OC(F)(F)F)nn2/C1=N/c1ccc(N(CC)CCCC)cc1C
InChIInChI=1S/C44H56F3N7O4/c1-8-11-13-14-15-16-25-56-33-21-23-36(49-28-57-44(45,46)47)34(27-33)40-51-41-37(43(55)58-39-29(4)18-17-19-30(39)5)38(48-7)42(54(41)52-40)50-35-22-20-32(26-31(35)6)53(10-3)24-12-9-2/h20-23,26-30,39H,8-19,24-25H2,1-6H3/b49-28+,50-42+
InChIKeyRPVOWMCHFBQSFP-WCFXSCGMSA-N
MW803.97 g/mol
LogP11.41
Rot. Bonds19

About (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58856840) has the molecular formula C44H56F3N7O4 and a molecular weight of 803.97 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID58856840
Molecular FormulaC44H56F3N7O4
Molecular Weight803.97 g/mol
Exact Mass803.43
IUPAC Name(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(OCCCCCCCC)ccc3/N=C/OC(F)(F)F)nn2/C1=N/c1ccc(N(CC)CCCC)cc1C
InChIInChI=1S/C44H56F3N7O4/c1-8-11-13-14-15-16-25-56-33-21-23-36(49-28-57-44(45,46)47)34(27-33)40-51-41-37(43(55)58-39-29(4)18-17-19-30(39)5)38(48-7)42(54(41)52-40)50-35-22-20-32(26-31(35)6)53(10-3)24-12-9-2/h20-23,26-30,39H,8-19,24-25H2,1-6H3/b49-28+,50-42+
InChIKeyRPVOWMCHFBQSFP-WCFXSCGMSA-N
XLogP11.41
TPSA107.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

(2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 72531805
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20746269
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[4-[1-aminoethenyl(ethyl)amino]-2-methylphenyl]imino-2-(4-tert-butylphenyl)-6-isocyanopyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;methanesulfinate
CID 161054206
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid
CID 43836049
5-(2,4-dibutoxyphenyl)-3-[4-(diethylamino)-2-methylphenyl]imino-2-methyl-6-propylpyrazolo[1,5-a]pyrimidin-7-one;5-(2,3-dimethylphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2,6-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 91315935
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
CID 22900604
6-butyl-5-(3-ethoxyphenyl)-3-[4-[ethyl(2-methoxyethyl)amino]-2-methylphenyl]imino-2-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 20717654
2-[[4-[2-(4-cyclohexyloxyphenoxy)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
CID 20653361
dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate
CID 59701970
2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 123974124

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58856840) is (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]C1=C(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(OCCCCCCCC)ccc3/N=C/OC(F)(F)F)nn2/C1=N/c1ccc(N(CC)CCCC)cc1C.
What is the InChIKey of (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is RPVOWMCHFBQSFP-WCFXSCGMSA-N. The full InChI is InChI=1S/C44H56F3N7O4/c1-8-11-13-14-15-16-25-56-33-21-23-36(49-28-57-44(45,46)47)34(27-33)40-51-41-37(43(55)58-39-29(4)18-17-19-30(39)5)38(48-7)42(54(41)52-40)50-35-22-20-32(26-31(35)6)53(10-3)24-12-9-2/h20-23,26-30,39H,8-19,24-25H2,1-6H3/b49-28+,50-42+.
What are the key properties of (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 803.97 g/mol, XLogP of 11.41, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58856840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).