propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate

C20H25F3N6O3 — CID 142406367

IUPACpropan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCOc1cc(C(F)(F)F)cc2c1nc(NCCCCNC(=O)OC(C)C)c1nnc(C)n12
InChIInChI=1S/C20H25F3N6O3/c1-11(2)32-19(30)25-8-6-5-7-24-17-18-28-27-12(3)29(18)14-9-13(20(21,22)23)10-15(31-4)16(14)26-17/h9-11H,5-8H2,1-4H3,(H,24,26)(H,25,30)
InChIKeyWCQQVZFDVLYAOR-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.94
Rot. Bonds8

About propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate

propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (PubChem CID 142406367) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
PubChem CID142406367
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Namepropan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCOc1cc(C(F)(F)F)cc2c1nc(NCCCCNC(=O)OC(C)C)c1nnc(C)n12
InChIInChI=1S/C20H25F3N6O3/c1-11(2)32-19(30)25-8-6-5-7-24-17-18-28-27-12(3)29(18)14-9-13(20(21,22)23)10-15(31-4)16(14)26-17/h9-11H,5-8H2,1-4H3,(H,24,26)(H,25,30)
InChIKeyWCQQVZFDVLYAOR-UHFFFAOYSA-N
XLogP3.94
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (CID 142406367) is propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is COc1cc(C(F)(F)F)cc2c1nc(NCCCCNC(=O)OC(C)C)c1nnc(C)n12.
What is the InChIKey of propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The InChIKey is WCQQVZFDVLYAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O3/c1-11(2)32-19(30)25-8-6-5-7-24-17-18-28-27-12(3)29(18)14-9-13(20(21,22)23)10-15(31-4)16(14)26-17/h9-11H,5-8H2,1-4H3,(H,24,26)(H,25,30).
What are the key properties of propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate has a molecular weight of 454.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[[6-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is sourced from PubChem (CID 142406367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).