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

C43H52F3N5O6 — CID 58805952

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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Cc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C43H52F3N5O6/c1-8-9-10-11-12-32(15-18-36(52)48-42(54)43(44,45)46)56-35-16-13-25(2)21-30(35)23-31-22-29(14-17-34(31)55-7)39-49-40-37(33(47-6)24-51(40)50-39)41(53)57-38-27(4)19-26(3)20-28(38)5/h13-14,16-17,21-22,24,26-28,32,38H,8-12,15,18-20,23H2,1-5,7H3,(H,49,50)(H,48,52,54)
InChIKeyUCUOCHNIJOGLCB-UHFFFAOYSA-N
MW791.91 g/mol
LogP9.72
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]oxyphenyl]methyl]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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58805952) has the molecular formula C43H52F3N5O6 and a molecular weight of 791.91 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]oxyphenyl]methyl]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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID58805952
Molecular FormulaC43H52F3N5O6
Molecular Weight791.91 g/mol
Exact Mass791.39
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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Cc4cc(C)ccc4OC(CCCCCC)CCC(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C43H52F3N5O6/c1-8-9-10-11-12-32(15-18-36(52)48-42(54)43(44,45)46)56-35-16-13-25(2)21-30(35)23-31-22-29(14-17-34(31)55-7)39-49-40-37(33(47-6)24-51(40)50-39)41(53)57-38-27(4)19-26(3)20-28(38)5/h13-14,16-17,21-22,24,26-28,32,38H,8-12,15,18-20,23H2,1-5,7H3,(H,49,50)(H,48,52,54)
InChIKeyUCUOCHNIJOGLCB-UHFFFAOYSA-N
XLogP9.72
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.91
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]oxyphenyl]methyl]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]oxyphenyl]methyl]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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58805952) 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]oxyphenyl]methyl]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]oxyphenyl]methyl]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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Cc4cc(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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is UCUOCHNIJOGLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F3N5O6/c1-8-9-10-11-12-32(15-18-36(52)48-42(54)43(44,45)46)56-35-16-13-25(2)21-30(35)23-31-22-29(14-17-34(31)55-7)39-49-40-37(33(47-6)24-51(40)50-39)41(53)57-38-27(4)19-26(3)20-28(38)5/h13-14,16-17,21-22,24,26-28,32,38H,8-12,15,18-20,23H2,1-5,7H3,(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]oxyphenyl]methyl]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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 791.91 g/mol, XLogP of 9.72, 16 rotatable bonds, 2 hydrogen bond donors, and 8 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]oxyphenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58805952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).