tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate

C31H34F5N3O4S — CID 58623044

IUPACtert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H34F5N3O4S/c1-28(2,3)43-27(40)29(15-17-39(18-16-29)21-22-7-5-4-6-8-22)44(41,42)25-11-9-23(10-12-25)26-20-37-24(19-38-26)13-14-30(32,33)31(34,35)36/h4-12,19-20H,13-18,21H2,1-3H3
InChIKeyMIAFIUMPEGRVEX-UHFFFAOYSA-N
MW639.69 g/mol
LogP6.42
Rot. Bonds9

About tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623044) has the molecular formula C31H34F5N3O4S and a molecular weight of 639.69 g/mol. Its IUPAC name is tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623044
Molecular FormulaC31H34F5N3O4S
Molecular Weight639.69 g/mol
Exact Mass639.22
IUPAC Nametert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H34F5N3O4S/c1-28(2,3)43-27(40)29(15-17-39(18-16-29)21-22-7-5-4-6-8-22)44(41,42)25-11-9-23(10-12-25)26-20-37-24(19-38-26)13-14-30(32,33)31(34,35)36/h4-12,19-20H,13-18,21H2,1-3H3
InChIKeyMIAFIUMPEGRVEX-UHFFFAOYSA-N
XLogP6.42
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623044) is tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is MIAFIUMPEGRVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N3O4S/c1-28(2,3)43-27(40)29(15-17-39(18-16-29)21-22-7-5-4-6-8-22)44(41,42)25-11-9-23(10-12-25)26-20-37-24(19-38-26)13-14-30(32,33)31(34,35)36/h4-12,19-20H,13-18,21H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 639.69 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).