1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone

C21H26F6N4O3S2 — CID 123893345

IUPAC1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone
SMILESCS(=O)(=O)N1CC/C(=N\N)C(C(S)C(=O)N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H26F6N4O3S2/c1-36(33,34)31-7-4-17(29-28)16(11-31)18(35)19(32)30-5-2-12(3-6-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,12,16,18,35H,2-7,11,28H2,1H3/b29-17+
InChIKeyWFLZQSWPRDFBGW-STBIYBPSSA-N
MW560.59 g/mol
LogP3.32
Rot. Bonds4

About 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone

1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone (PubChem CID 123893345) has the molecular formula C21H26F6N4O3S2 and a molecular weight of 560.59 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone
PubChem CID123893345
Molecular FormulaC21H26F6N4O3S2
Molecular Weight560.59 g/mol
Exact Mass560.14
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone
SMILESCS(=O)(=O)N1CC/C(=N\N)C(C(S)C(=O)N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H26F6N4O3S2/c1-36(33,34)31-7-4-17(29-28)16(11-31)18(35)19(32)30-5-2-12(3-6-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,12,16,18,35H,2-7,11,28H2,1H3/b29-17+
InChIKeyWFLZQSWPRDFBGW-STBIYBPSSA-N
XLogP3.32
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone (CID 123893345) is 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone is CS(=O)(=O)N1CC/C(=N\N)C(C(S)C(=O)N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone?
The InChIKey is WFLZQSWPRDFBGW-STBIYBPSSA-N. The full InChI is InChI=1S/C21H26F6N4O3S2/c1-36(33,34)31-7-4-17(29-28)16(11-31)18(35)19(32)30-5-2-12(3-6-30)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,12,16,18,35H,2-7,11,28H2,1H3/b29-17+.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone?
1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone has a molecular weight of 560.59 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-2-[(4E)-4-hydrazinylidene-1-methylsulfonylpiperidin-3-yl]-2-sulfanylethanone is sourced from PubChem (CID 123893345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).