N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

C22H20F3N5O4S — CID 58845009

IUPACN-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)nc1
InChIInChI=1S/C22H20F3N5O4S/c23-22(24,25)18-3-1-2-16(12-18)15-4-6-19(7-5-15)35(33,34)30-10-8-29(9-11-30)21-26-13-17(14-27-21)20(31)28-32/h1-7,12-14,32H,8-11H2,(H,28,31)
InChIKeyFSOMVEZYKWFNSX-UHFFFAOYSA-N
MW507.49 g/mol
LogP2.79
Rot. Bonds5

About N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 58845009) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID58845009
Molecular FormulaC22H20F3N5O4S
Molecular Weight507.49 g/mol
Exact Mass507.12
IUPAC NameN-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)nc1
InChIInChI=1S/C22H20F3N5O4S/c23-22(24,25)18-3-1-2-16(12-18)15-4-6-19(7-5-15)35(33,34)30-10-8-29(9-11-30)21-26-13-17(14-27-21)20(31)28-32/h1-7,12-14,32H,8-11H2,(H,28,31)
InChIKeyFSOMVEZYKWFNSX-UHFFFAOYSA-N
XLogP2.79
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 52.79
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 N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 58845009) is N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)nc1.
What is the InChIKey of N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is FSOMVEZYKWFNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c23-22(24,25)18-3-1-2-16(12-18)15-4-6-19(7-5-15)35(33,34)30-10-8-29(9-11-30)21-26-13-17(14-27-21)20(31)28-32/h1-7,12-14,32H,8-11H2,(H,28,31).
What are the key properties of N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58845009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).