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

C25H29F5N2O4S — CID 58623046

IUPACtert-butyl 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)CCNCC1
InChIInChI=1S/C25H29F5N2O4S/c1-22(2,3)36-21(33)23(12-14-31-15-13-23)37(34,35)19-7-5-18(6-8-19)20-9-4-17(16-32-20)10-11-24(26,27)25(28,29)30/h4-9,16,31H,10-15H2,1-3H3
InChIKeyYMFHDMBPTYNIFI-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.12
Rot. Bonds7

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

tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623046) has the molecular formula C25H29F5N2O4S and a molecular weight of 548.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623046
Molecular FormulaC25H29F5N2O4S
Molecular Weight548.57 g/mol
Exact Mass548.18
IUPAC Nametert-butyl 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)CCNCC1
InChIInChI=1S/C25H29F5N2O4S/c1-22(2,3)36-21(33)23(12-14-31-15-13-23)37(34,35)19-7-5-18(6-8-19)20-9-4-17(16-32-20)10-11-24(26,27)25(28,29)30/h4-9,16,31H,10-15H2,1-3H3
InChIKeyYMFHDMBPTYNIFI-UHFFFAOYSA-N
XLogP5.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
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 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623046) is tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 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)CCNCC1.
What is the InChIKey of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is YMFHDMBPTYNIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N2O4S/c1-22(2,3)36-21(33)23(12-14-31-15-13-23)37(34,35)19-7-5-18(6-8-19)20-9-4-17(16-32-20)10-11-24(26,27)25(28,29)30/h4-9,16,31H,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).