1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

C17H14F8N6O4S2 — CID 59126527

IUPAC1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCC1CCc2cc(/N=N/c3nnc(C(=O)OC(F)(F)C(F)(F)F)s3)c(NS(=O)(=O)C(F)(F)F)cc2N1C
InChIInChI=1S/C17H14F8N6O4S2/c1-7-3-4-8-5-9(10(6-11(8)31(7)2)30-37(33,34)17(23,24)25)26-28-14-29-27-12(36-14)13(32)35-16(21,22)15(18,19)20/h5-7,30H,3-4H2,1-2H3/b28-26+
InChIKeyRHPSIGFCEHAYLT-BYCLXTJYSA-N
MW582.46 g/mol
LogP5.30
Rot. Bonds6

About 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126527) has the molecular formula C17H14F8N6O4S2 and a molecular weight of 582.46 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126527
Molecular FormulaC17H14F8N6O4S2
Molecular Weight582.46 g/mol
Exact Mass582.04
IUPAC Name1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCC1CCc2cc(/N=N/c3nnc(C(=O)OC(F)(F)C(F)(F)F)s3)c(NS(=O)(=O)C(F)(F)F)cc2N1C
InChIInChI=1S/C17H14F8N6O4S2/c1-7-3-4-8-5-9(10(6-11(8)31(7)2)30-37(33,34)17(23,24)25)26-28-14-29-27-12(36-14)13(32)35-16(21,22)15(18,19)20/h5-7,30H,3-4H2,1-2H3/b28-26+
InChIKeyRHPSIGFCEHAYLT-BYCLXTJYSA-N
XLogP5.30
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126527) is 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CC1CCc2cc(/N=N/c3nnc(C(=O)OC(F)(F)C(F)(F)F)s3)c(NS(=O)(=O)C(F)(F)F)cc2N1C.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is RHPSIGFCEHAYLT-BYCLXTJYSA-N. The full InChI is InChI=1S/C17H14F8N6O4S2/c1-7-3-4-8-5-9(10(6-11(8)31(7)2)30-37(33,34)17(23,24)25)26-28-14-29-27-12(36-14)13(32)35-16(21,22)15(18,19)20/h5-7,30H,3-4H2,1-2H3/b28-26+.
What are the key properties of 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 582.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl 5-[[1,2-dimethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).