N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide

C22H25F5N4O6S — CID 58623139

IUPACN-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C22H25F5N4O6S/c1-36-11-10-31-8-6-20(7-9-31,19(32)30-33)38(34,35)16-4-2-15(3-5-16)17-12-29-18(13-28-17)37-14-21(23,24)22(25,26)27/h2-5,12-13,33H,6-11,14H2,1H3,(H,30,32)
InChIKeyPKVXRNBTAROSRF-UHFFFAOYSA-N
MW568.52 g/mol
LogP2.48
Rot. Bonds10

About N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide

N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 58623139) has the molecular formula C22H25F5N4O6S and a molecular weight of 568.52 g/mol. Its IUPAC name is N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID58623139
Molecular FormulaC22H25F5N4O6S
Molecular Weight568.52 g/mol
Exact Mass568.14
IUPAC NameN-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C22H25F5N4O6S/c1-36-11-10-31-8-6-20(7-9-31,19(32)30-33)38(34,35)16-4-2-15(3-5-16)17-12-29-18(13-28-17)37-14-21(23,24)22(25,26)27/h2-5,12-13,33H,6-11,14H2,1H3,(H,30,32)
InChIKeyPKVXRNBTAROSRF-UHFFFAOYSA-N
XLogP2.48
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide (CID 58623139) is N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide is COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3cnc(OCC(F)(F)C(F)(F)F)cn3)cc2)CC1.
What is the InChIKey of N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is PKVXRNBTAROSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N4O6S/c1-36-11-10-31-8-6-20(7-9-31,19(32)30-33)38(34,35)16-4-2-15(3-5-16)17-12-29-18(13-28-17)37-14-21(23,24)22(25,26)27/h2-5,12-13,33H,6-11,14H2,1H3,(H,30,32).
What are the key properties of N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 568.52 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58623139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).