1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

C17H17F9N2O5S — CID 89480732

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C17H17F9N2O5S/c18-15(19,20)13(16(21,22)23)32-14(29)28-7-5-10(6-8-28)9-27-34(30,31)12-4-2-1-3-11(12)33-17(24,25)26/h1-4,10,13,27H,5-9H2
InChIKeyVFEROZGSDIZADQ-UHFFFAOYSA-N
MW532.38 g/mol
LogP4.21
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 89480732) has the molecular formula C17H17F9N2O5S and a molecular weight of 532.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID89480732
Molecular FormulaC17H17F9N2O5S
Molecular Weight532.38 g/mol
Exact Mass532.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C17H17F9N2O5S/c18-15(19,20)13(16(21,22)23)32-14(29)28-7-5-10(6-8-28)9-27-34(30,31)12-4-2-1-3-11(12)33-17(24,25)26/h1-4,10,13,27H,5-9H2
InChIKeyVFEROZGSDIZADQ-UHFFFAOYSA-N
XLogP4.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (CID 89480732) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is VFEROZGSDIZADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F9N2O5S/c18-15(19,20)13(16(21,22)23)32-14(29)28-7-5-10(6-8-28)9-27-34(30,31)12-4-2-1-3-11(12)33-17(24,25)26/h1-4,10,13,27H,5-9H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 532.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).