tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

C27H31F4NO5S — CID 58623244

IUPACtert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C27H31F4NO5S/c1-25(2,3)37-24(33)26(14-16-32(17-15-26)20-8-9-20)38(34,35)22-12-6-19(7-13-22)18-4-10-21(11-5-18)36-27(30,31)23(28)29/h4-7,10-13,20,23H,8-9,14-17H2,1-3H3
InChIKeyCVYSSRZRIKIBFM-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.70
Rot. Bonds8

About tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623244) has the molecular formula C27H31F4NO5S and a molecular weight of 557.61 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623244
Molecular FormulaC27H31F4NO5S
Molecular Weight557.61 g/mol
Exact Mass557.19
IUPAC Nametert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C27H31F4NO5S/c1-25(2,3)37-24(33)26(14-16-32(17-15-26)20-8-9-20)38(34,35)22-12-6-19(7-13-22)18-4-10-21(11-5-18)36-27(30,31)23(28)29/h4-7,10-13,20,23H,8-9,14-17H2,1-3H3
InChIKeyCVYSSRZRIKIBFM-UHFFFAOYSA-N
XLogP5.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.70
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-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623244) is tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is CVYSSRZRIKIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4NO5S/c1-25(2,3)37-24(33)26(14-16-32(17-15-26)20-8-9-20)38(34,35)22-12-6-19(7-13-22)18-4-10-21(11-5-18)36-27(30,31)23(28)29/h4-7,10-13,20,23H,8-9,14-17H2,1-3H3.
What are the key properties of tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-cyclopropyl-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 5.70, 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-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).