1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide

C28H33F5N4O5S — CID 58623136

IUPAC1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C28H33F5N4O5S/c29-27(30,28(31,32)33)11-10-20-17-35-23(18-34-20)19-4-8-22(9-5-19)43(39,40)26(12-14-37(15-13-26)21-6-7-21)25(38)36-42-24-3-1-2-16-41-24/h4-5,8-9,17-18,21,24H,1-3,6-7,10-16H2,(H,36,38)
InChIKeyPNSZSEZYVRVMLW-UHFFFAOYSA-N
MW632.65 g/mol
LogP4.62
Rot. Bonds10

About 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide

1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 58623136) has the molecular formula C28H33F5N4O5S and a molecular weight of 632.65 g/mol. Its IUPAC name is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID58623136
Molecular FormulaC28H33F5N4O5S
Molecular Weight632.65 g/mol
Exact Mass632.21
IUPAC Name1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C28H33F5N4O5S/c29-27(30,28(31,32)33)11-10-20-17-35-23(18-34-20)19-4-8-22(9-5-19)43(39,40)26(12-14-37(15-13-26)21-6-7-21)25(38)36-42-24-3-1-2-16-41-24/h4-5,8-9,17-18,21,24H,1-3,6-7,10-16H2,(H,36,38)
InChIKeyPNSZSEZYVRVMLW-UHFFFAOYSA-N
XLogP4.62
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide (CID 58623136) is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is PNSZSEZYVRVMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N4O5S/c29-27(30,28(31,32)33)11-10-20-17-35-23(18-34-20)19-4-8-22(9-5-19)43(39,40)26(12-14-37(15-13-26)21-6-7-21)25(38)36-42-24-3-1-2-16-41-24/h4-5,8-9,17-18,21,24H,1-3,6-7,10-16H2,(H,36,38).
What are the key properties of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide?
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 632.65 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 58623136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).