N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride

C17H26Cl2F3N5O5S — CID 162318850

IUPACN-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NO)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C17H24F3N5O5S.2ClH/c18-17(19,20)2-1-13-11-22-14(12-21-13)24-5-7-25(8-6-24)31(28,29)16(15(26)23-27)3-9-30-10-4-16;;/h11-12,27H,1-10H2,(H,23,26);2*1H
InChIKeyXVKVLOUATCKBEM-UHFFFAOYSA-N
MW540.39 g/mol
LogP1.32
Rot. Bonds6

About N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride

N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride (PubChem CID 162318850) has the molecular formula C17H26Cl2F3N5O5S and a molecular weight of 540.39 g/mol. Its IUPAC name is N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride
PubChem CID162318850
Molecular FormulaC17H26Cl2F3N5O5S
Molecular Weight540.39 g/mol
Exact Mass539.10
IUPAC NameN-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NO)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C17H24F3N5O5S.2ClH/c18-17(19,20)2-1-13-11-22-14(12-21-13)24-5-7-25(8-6-24)31(28,29)16(15(26)23-27)3-9-30-10-4-16;;/h11-12,27H,1-10H2,(H,23,26);2*1H
InChIKeyXVKVLOUATCKBEM-UHFFFAOYSA-N
XLogP1.32
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride?
The IUPAC name of N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride (CID 162318850) is N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride?
The canonical SMILES for N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NO)C1(S(=O)(=O)N2CCN(c3cnc(CCC(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride?
The InChIKey is XVKVLOUATCKBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O5S.2ClH/c18-17(19,20)2-1-13-11-22-14(12-21-13)24-5-7-25(8-6-24)31(28,29)16(15(26)23-27)3-9-30-10-4-16;;/h11-12,27H,1-10H2,(H,23,26);2*1H.
What are the key properties of N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride?
N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride has a molecular weight of 540.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperazin-1-yl]sulfonyloxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 162318850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).