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

C16H17F7N2O4S — CID 89480717

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)C1CC(CNS(=O)(=O)c2ccc(F)cc2)CCN1
InChIInChI=1S/C16H17F7N2O4S/c17-10-1-3-11(4-2-10)30(27,28)25-8-9-5-6-24-12(7-9)13(26)29-14(15(18,19)20)16(21,22)23/h1-4,9,12,14,24-25H,5-8H2
InChIKeyJFQXIEVVHHWNPE-UHFFFAOYSA-N
MW466.38 g/mol
LogP2.51
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate (PubChem CID 89480717) has the molecular formula C16H17F7N2O4S and a molecular weight of 466.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate
PubChem CID89480717
Molecular FormulaC16H17F7N2O4S
Molecular Weight466.38 g/mol
Exact Mass466.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)C1CC(CNS(=O)(=O)c2ccc(F)cc2)CCN1
InChIInChI=1S/C16H17F7N2O4S/c17-10-1-3-11(4-2-10)30(27,28)25-8-9-5-6-24-12(7-9)13(26)29-14(15(18,19)20)16(21,22)23/h1-4,9,12,14,24-25H,5-8H2
InChIKeyJFQXIEVVHHWNPE-UHFFFAOYSA-N
XLogP2.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate (CID 89480717) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)C1CC(CNS(=O)(=O)c2ccc(F)cc2)CCN1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate?
The InChIKey is JFQXIEVVHHWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F7N2O4S/c17-10-1-3-11(4-2-10)30(27,28)25-8-9-5-6-24-12(7-9)13(26)29-14(15(18,19)20)16(21,22)23/h1-4,9,12,14,24-25H,5-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 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-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 89480717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).