1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine

C14H16F5N3O2S — CID 71765290

IUPAC1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine
SMILESCc1ccnc(N2CCN(S(=O)(=O)/C=C/C(F)(F)C(F)(F)F)CC2)c1
InChIInChI=1S/C14H16F5N3O2S/c1-11-2-4-20-12(10-11)21-5-7-22(8-6-21)25(23,24)9-3-13(15,16)14(17,18)19/h2-4,9-10H,5-8H2,1H3/b9-3+
InChIKeyHIUBYXMFRQOJPP-YCRREMRBSA-N
MW385.36 g/mol
LogP2.55
Rot. Bonds4

About 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine

1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine (PubChem CID 71765290) has the molecular formula C14H16F5N3O2S and a molecular weight of 385.36 g/mol. Its IUPAC name is 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine
PubChem CID71765290
Molecular FormulaC14H16F5N3O2S
Molecular Weight385.36 g/mol
Exact Mass385.09
IUPAC Name1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine
SMILESCc1ccnc(N2CCN(S(=O)(=O)/C=C/C(F)(F)C(F)(F)F)CC2)c1
InChIInChI=1S/C14H16F5N3O2S/c1-11-2-4-20-12(10-11)21-5-7-22(8-6-21)25(23,24)9-3-13(15,16)14(17,18)19/h2-4,9-10H,5-8H2,1H3/b9-3+
InChIKeyHIUBYXMFRQOJPP-YCRREMRBSA-N
XLogP2.55
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine?
The IUPAC name of 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine (CID 71765290) is 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine.
What is the SMILES notation for 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine?
The canonical SMILES for 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine is Cc1ccnc(N2CCN(S(=O)(=O)/C=C/C(F)(F)C(F)(F)F)CC2)c1.
What is the InChIKey of 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine?
The InChIKey is HIUBYXMFRQOJPP-YCRREMRBSA-N. The full InChI is InChI=1S/C14H16F5N3O2S/c1-11-2-4-20-12(10-11)21-5-7-22(8-6-21)25(23,24)9-3-13(15,16)14(17,18)19/h2-4,9-10H,5-8H2,1H3/b9-3+.
What are the key properties of 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine?
1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine has a molecular weight of 385.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-pyridinyl)-4-[(E)-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylpiperazine is sourced from PubChem (CID 71765290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).