2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C23H19F6N5O4S — CID 58845105

IUPAC2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)nc1
InChIInChI=1S/C23H19F6N5O4S/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)14-1-3-19(4-2-14)39(37,38)34-7-5-33(6-8-34)21-30-12-16(13-31-21)20(35)32-36/h1-4,9-13,36H,5-8H2,(H,32,35)
InChIKeySSBPKYJSFUHEJD-UHFFFAOYSA-N
MW575.49 g/mol
LogP3.81
Rot. Bonds5

About 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 58845105) has the molecular formula C23H19F6N5O4S and a molecular weight of 575.49 g/mol. Its IUPAC name is 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID58845105
Molecular FormulaC23H19F6N5O4S
Molecular Weight575.49 g/mol
Exact Mass575.11
IUPAC Name2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)nc1
InChIInChI=1S/C23H19F6N5O4S/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)14-1-3-19(4-2-14)39(37,38)34-7-5-33(6-8-34)21-30-12-16(13-31-21)20(35)32-36/h1-4,9-13,36H,5-8H2,(H,32,35)
InChIKeySSBPKYJSFUHEJD-UHFFFAOYSA-N
XLogP3.81
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 58845105) is 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is SSBPKYJSFUHEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N5O4S/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)14-1-3-19(4-2-14)39(37,38)34-7-5-33(6-8-34)21-30-12-16(13-31-21)20(35)32-36/h1-4,9-13,36H,5-8H2,(H,32,35).
What are the key properties of 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 575.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 58845105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).