[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate

C35H42F3N5O2 — CID 23516543

IUPAC[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate
SMILES[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C(F)(F)F)[nH]n2c1OC(=O)n1cccc1
InChIInChI=1S/C35H42F3N5O2/c1-20(2)15-23-16-22(4)18-28(34(5,6)7)24(23)19-26-29(39-8)32(45-33(44)42-13-9-10-14-42)43-31(26)40-30(41-43)25-17-21(3)11-12-27(25)35(36,37)38/h9-14,17,20,22-24,28H,15-16,18-19H2,1-7H3,(H,40,41)
InChIKeyNEWHWBUJGNUOOF-UHFFFAOYSA-N
MW621.75 g/mol
LogP9.97
Rot. Bonds6

About [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate

[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate (PubChem CID 23516543) has the molecular formula C35H42F3N5O2 and a molecular weight of 621.75 g/mol. Its IUPAC name is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate.

Molecular Properties

Compound Name[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate
PubChem CID23516543
Molecular FormulaC35H42F3N5O2
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC Name[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate
SMILES[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C(F)(F)F)[nH]n2c1OC(=O)n1cccc1
InChIInChI=1S/C35H42F3N5O2/c1-20(2)15-23-16-22(4)18-28(34(5,6)7)24(23)19-26-29(39-8)32(45-33(44)42-13-9-10-14-42)43-31(26)40-30(41-43)25-17-21(3)11-12-27(25)35(36,37)38/h9-14,17,20,22-24,28H,15-16,18-19H2,1-7H3,(H,40,41)
InChIKeyNEWHWBUJGNUOOF-UHFFFAOYSA-N
XLogP9.97
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate?
The IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate (CID 23516543) is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate.
What is the SMILES notation for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate?
The canonical SMILES for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate is [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C(F)(F)F)[nH]n2c1OC(=O)n1cccc1.
What is the InChIKey of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate?
The InChIKey is NEWHWBUJGNUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O2/c1-20(2)15-23-16-22(4)18-28(34(5,6)7)24(23)19-26-29(39-8)32(45-33(44)42-13-9-10-14-42)43-31(26)40-30(41-43)25-17-21(3)11-12-27(25)35(36,37)38/h9-14,17,20,22-24,28H,15-16,18-19H2,1-7H3,(H,40,41).
What are the key properties of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate?
[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate has a molecular weight of 621.75 g/mol, XLogP of 9.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-6-isocyano-2-[5-methyl-2-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] pyrrole-1-carboxylate is sourced from PubChem (CID 23516543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).