3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole

C21H14F18N4O2S2 — CID 87472792

IUPAC3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESO=S(=O)(N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H14F18N4O2S2/c22-11-3-1-10(2-4-11)9-12-40-13(46-41-12)42-5-7-43(8-6-42)47(44,45)21(38,39)19(33,34)17(29,30)15(25,26)14(23,24)16(27,28)18(31,32)20(35,36)37/h1-4H,5-9H2
InChIKeyRLQZCKNHSVSEKX-UHFFFAOYSA-N
MW760.47 g/mol
LogP6.69
Rot. Bonds11

About 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole

3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 87472792) has the molecular formula C21H14F18N4O2S2 and a molecular weight of 760.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID87472792
Molecular FormulaC21H14F18N4O2S2
Molecular Weight760.47 g/mol
Exact Mass760.03
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESO=S(=O)(N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H14F18N4O2S2/c22-11-3-1-10(2-4-11)9-12-40-13(46-41-12)42-5-7-43(8-6-42)47(44,45)21(38,39)19(33,34)17(29,30)15(25,26)14(23,24)16(27,28)18(31,32)20(35,36)37/h1-4H,5-9H2
InChIKeyRLQZCKNHSVSEKX-UHFFFAOYSA-N
XLogP6.69
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.47
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole (CID 87472792) is 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole is O=S(=O)(N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is RLQZCKNHSVSEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F18N4O2S2/c22-11-3-1-10(2-4-11)9-12-40-13(46-41-12)42-5-7-43(8-6-42)47(44,45)21(38,39)19(33,34)17(29,30)15(25,26)14(23,24)16(27,28)18(31,32)20(35,36)37/h1-4H,5-9H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 760.47 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 87472792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).