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

C21H22F8N6O4S2 — CID 59126478

IUPAC1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCC1CCc2cc(/N=N/c3nnc(C(=O)OC(F)(F)C(F)(F)F)s3)c(NS(=O)(=O)CC(F)(F)F)cc2N1C(C)C
InChIInChI=1S/C21H22F8N6O4S2/c1-4-12-6-5-11-7-13(14(8-15(11)35(12)10(2)3)34-41(37,38)9-19(22,23)24)30-32-18-33-31-16(40-18)17(36)39-21(28,29)20(25,26)27/h7-8,10,12,34H,4-6,9H2,1-3H3/b32-30+
InChIKeyYQXILMGKVWNABH-NHQGMKOOSA-N
MW638.56 g/mol
LogP6.51
Rot. Bonds9

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

1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126478) has the molecular formula C21H22F8N6O4S2 and a molecular weight of 638.56 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126478
Molecular FormulaC21H22F8N6O4S2
Molecular Weight638.56 g/mol
Exact Mass638.10
IUPAC Name1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCC1CCc2cc(/N=N/c3nnc(C(=O)OC(F)(F)C(F)(F)F)s3)c(NS(=O)(=O)CC(F)(F)F)cc2N1C(C)C
InChIInChI=1S/C21H22F8N6O4S2/c1-4-12-6-5-11-7-13(14(8-15(11)35(12)10(2)3)34-41(37,38)9-19(22,23)24)30-32-18-33-31-16(40-18)17(36)39-21(28,29)20(25,26)27/h7-8,10,12,34H,4-6,9H2,1-3H3/b32-30+
InChIKeyYQXILMGKVWNABH-NHQGMKOOSA-N
XLogP6.51
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 56.51
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'}

Analyze 1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-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-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126478) is 1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-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-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-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-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCC1CCc2cc(/N=N/c3nnc(C(=O)OC(F)(F)C(F)(F)F)s3)c(NS(=O)(=O)CC(F)(F)F)cc2N1C(C)C.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is YQXILMGKVWNABH-NHQGMKOOSA-N. The full InChI is InChI=1S/C21H22F8N6O4S2/c1-4-12-6-5-11-7-13(14(8-15(11)35(12)10(2)3)34-41(37,38)9-19(22,23)24)30-32-18-33-31-16(40-18)17(36)39-21(28,29)20(25,26)27/h7-8,10,12,34H,4-6,9H2,1-3H3/b32-30+.
What are the key properties of 1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
1,1,2,2,2-pentafluoroethyl 5-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 638.56 g/mol, XLogP of 6.51, 9 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-[[2-ethyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).