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

C26H32F3N5O6S — CID 21068631

IUPACN-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide
SMILESO=C(c1cccnc1)N1CCC(C(=O)NO)(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H32F3N5O6S/c27-26(28,29)8-2-18-40-22-6-4-21(5-7-22)32-14-16-34(17-15-32)41(38,39)25(24(36)31-37)9-12-33(13-10-25)23(35)20-3-1-11-30-19-20/h1,3-7,11,19,37H,2,8-10,12-18H2,(H,31,36)
InChIKeyWTGMBJXNFYRRSG-UHFFFAOYSA-N
MW599.63 g/mol
LogP2.44
Rot. Bonds9

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

N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide (PubChem CID 21068631) has the molecular formula C26H32F3N5O6S and a molecular weight of 599.63 g/mol. Its IUPAC name is N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide
PubChem CID21068631
Molecular FormulaC26H32F3N5O6S
Molecular Weight599.63 g/mol
Exact Mass599.20
IUPAC NameN-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide
SMILESO=C(c1cccnc1)N1CCC(C(=O)NO)(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H32F3N5O6S/c27-26(28,29)8-2-18-40-22-6-4-21(5-7-22)32-14-16-34(17-15-32)41(38,39)25(24(36)31-37)9-12-33(13-10-25)23(35)20-3-1-11-30-19-20/h1,3-7,11,19,37H,2,8-10,12-18H2,(H,31,36)
InChIKeyWTGMBJXNFYRRSG-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide (CID 21068631) is N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide is O=C(c1cccnc1)N1CCC(C(=O)NO)(S(=O)(=O)N2CCN(c3ccc(OCCCC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide?
The InChIKey is WTGMBJXNFYRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O6S/c27-26(28,29)8-2-18-40-22-6-4-21(5-7-22)32-14-16-34(17-15-32)41(38,39)25(24(36)31-37)9-12-33(13-10-25)23(35)20-3-1-11-30-19-20/h1,3-7,11,19,37H,2,8-10,12-18H2,(H,31,36).
What are the key properties of N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide?
N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 2.44, 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)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 21068631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).