(2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C50H67F3N6O7S2 — CID 20707481

IUPAC(2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(NS(=O)Oc4ccc(OCCCCCCCCCCCC)c(NS(=O)(=O)C(F)(F)F)c4)c(C)c3)nc2c1C(=O)OC1C(C2CCCCC2)CCC1C1CCCCC1
InChIInChI=1S/C50H67F3N6O7S2/c1-4-5-6-7-8-9-10-11-12-19-30-64-44-29-25-38(32-42(44)58-68(62,63)50(51,52)53)66-67(61)57-41-28-24-37(31-34(41)2)47-55-48-45(43(54-3)33-59(48)56-47)49(60)65-46-39(35-20-15-13-16-21-35)26-27-40(46)36-22-17-14-18-23-36/h24-25,28-29,31-33,35-36,39-40,46,57-58H,4-23,26-27,30H2,1-2H3,(H,55,56)
InChIKeyZACZCNIMHLURTC-UHFFFAOYSA-N
MW985.25 g/mol
LogP13.53
Rot. Bonds23

About (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707481) has the molecular formula C50H67F3N6O7S2 and a molecular weight of 985.25 g/mol. Its IUPAC name is (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20707481
Molecular FormulaC50H67F3N6O7S2
Molecular Weight985.25 g/mol
Exact Mass984.45
IUPAC Name(2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(NS(=O)Oc4ccc(OCCCCCCCCCCCC)c(NS(=O)(=O)C(F)(F)F)c4)c(C)c3)nc2c1C(=O)OC1C(C2CCCCC2)CCC1C1CCCCC1
InChIInChI=1S/C50H67F3N6O7S2/c1-4-5-6-7-8-9-10-11-12-19-30-64-44-29-25-38(32-42(44)58-68(62,63)50(51,52)53)66-67(61)57-41-28-24-37(31-34(41)2)47-55-48-45(43(54-3)33-59(48)56-47)49(60)65-46-39(35-20-15-13-16-21-35)26-27-40(46)36-22-17-14-18-23-36/h24-25,28-29,31-33,35-36,39-40,46,57-58H,4-23,26-27,30H2,1-2H3,(H,55,56)
InChIKeyZACZCNIMHLURTC-UHFFFAOYSA-N
XLogP13.53
TPSA157.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.25
LogP ≤ 513.53
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 (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-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 (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707481) is (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(NS(=O)Oc4ccc(OCCCCCCCCCCCC)c(NS(=O)(=O)C(F)(F)F)c4)c(C)c3)nc2c1C(=O)OC1C(C2CCCCC2)CCC1C1CCCCC1.
What is the InChIKey of (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZACZCNIMHLURTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67F3N6O7S2/c1-4-5-6-7-8-9-10-11-12-19-30-64-44-29-25-38(32-42(44)58-68(62,63)50(51,52)53)66-67(61)57-41-28-24-37(31-34(41)2)47-55-48-45(43(54-3)33-59(48)56-47)49(60)65-46-39(35-20-15-13-16-21-35)26-27-40(46)36-22-17-14-18-23-36/h24-25,28-29,31-33,35-36,39-40,46,57-58H,4-23,26-27,30H2,1-2H3,(H,55,56).
What are the key properties of (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 985.25 g/mol, XLogP of 13.53, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).