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

C29H34F5NO4S — CID 58623162

IUPACtert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H34F5NO4S/c1-26(2,3)39-25(36)27(16-18-35(19-17-27)23-10-11-23)40(37,38)24-12-8-22(9-13-24)21-6-4-20(5-7-21)14-15-28(30,31)29(32,33)34/h4-9,12-13,23H,10-11,14-19H2,1-3H3
InChIKeyCOCPPPLLHVBNQA-UHFFFAOYSA-N
MW587.65 g/mol
LogP6.60
Rot. Bonds8

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

tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623162) has the molecular formula C29H34F5NO4S and a molecular weight of 587.65 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623162
Molecular FormulaC29H34F5NO4S
Molecular Weight587.65 g/mol
Exact Mass587.21
IUPAC Nametert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H34F5NO4S/c1-26(2,3)39-25(36)27(16-18-35(19-17-27)23-10-11-23)40(37,38)24-12-8-22(9-13-24)21-6-4-20(5-7-21)14-15-28(30,31)29(32,33)34/h4-9,12-13,23H,10-11,14-19H2,1-3H3
InChIKeyCOCPPPLLHVBNQA-UHFFFAOYSA-N
XLogP6.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623162) is tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is COCPPPLLHVBNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5NO4S/c1-26(2,3)39-25(36)27(16-18-35(19-17-27)23-10-11-23)40(37,38)24-12-8-22(9-13-24)21-6-4-20(5-7-21)14-15-28(30,31)29(32,33)34/h4-9,12-13,23H,10-11,14-19H2,1-3H3.
What are the key properties of tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 587.65 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).