tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate

C28H33F5N2O4S — CID 58623040

IUPACtert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C28H33F5N2O4S/c1-25(2,3)39-24(36)26(14-16-35(17-15-26)21-7-8-21)40(37,38)22-9-5-20(6-10-22)23-11-4-19(18-34-23)12-13-27(29,30)28(31,32)33/h4-6,9-11,18,21H,7-8,12-17H2,1-3H3
InChIKeyCFTJAIKCQQSXEJ-UHFFFAOYSA-N
MW588.64 g/mol
LogP5.99
Rot. Bonds8

About tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623040) has the molecular formula C28H33F5N2O4S and a molecular weight of 588.64 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623040
Molecular FormulaC28H33F5N2O4S
Molecular Weight588.64 g/mol
Exact Mass588.21
IUPAC Nametert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C28H33F5N2O4S/c1-25(2,3)39-24(36)26(14-16-35(17-15-26)21-7-8-21)40(37,38)22-9-5-20(6-10-22)23-11-4-19(18-34-23)12-13-27(29,30)28(31,32)33/h4-6,9-11,18,21H,7-8,12-17H2,1-3H3
InChIKeyCFTJAIKCQQSXEJ-UHFFFAOYSA-N
XLogP5.99
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623040) is tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is CFTJAIKCQQSXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N2O4S/c1-25(2,3)39-24(36)26(14-16-35(17-15-26)21-7-8-21)40(37,38)22-9-5-20(6-10-22)23-11-4-19(18-34-23)12-13-27(29,30)28(31,32)33/h4-6,9-11,18,21H,7-8,12-17H2,1-3H3.
What are the key properties of tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 588.64 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclopropyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).