N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide

C26H32F3N5O6S — CID 21068632

IUPACN-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NO)C1CC(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CN(C(=O)c2cccnc2)C1
InChIInChI=1S/C26H32F3N5O6S/c27-26(28,29)8-2-14-40-22-6-4-21(5-7-22)32-10-12-34(13-11-32)41(38,39)23-15-20(24(35)31-37)17-33(18-23)25(36)19-3-1-9-30-16-19/h1,3-7,9,16,20,23,37H,2,8,10-15,17-18H2,(H,31,35)
InChIKeyVTWJIBGKDUVTCK-UHFFFAOYSA-N
MW599.63 g/mol
LogP2.29
Rot. Bonds9

About N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide

N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 21068632) has the molecular formula C26H32F3N5O6S and a molecular weight of 599.63 g/mol. Its IUPAC name is N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide
PubChem CID21068632
Molecular FormulaC26H32F3N5O6S
Molecular Weight599.63 g/mol
Exact Mass599.20
IUPAC NameN-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide
SMILESO=C(NO)C1CC(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CN(C(=O)c2cccnc2)C1
InChIInChI=1S/C26H32F3N5O6S/c27-26(28,29)8-2-14-40-22-6-4-21(5-7-22)32-10-12-34(13-11-32)41(38,39)23-15-20(24(35)31-37)17-33(18-23)25(36)19-3-1-9-30-16-19/h1,3-7,9,16,20,23,37H,2,8,10-15,17-18H2,(H,31,35)
InChIKeyVTWJIBGKDUVTCK-UHFFFAOYSA-N
XLogP2.29
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.63
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide (CID 21068632) is N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide is O=C(NO)C1CC(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CN(C(=O)c2cccnc2)C1.
What is the InChIKey of N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide?
The InChIKey is VTWJIBGKDUVTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O6S/c27-26(28,29)8-2-14-40-22-6-4-21(5-7-22)32-10-12-34(13-11-32)41(38,39)23-15-20(24(35)31-37)17-33(18-23)25(36)19-3-1-9-30-16-19/h1,3-7,9,16,20,23,37H,2,8,10-15,17-18H2,(H,31,35).
What are the key properties of N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide?
N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 21068632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).