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

C16H17F7N2O4S — CID 89480719

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H17F7N2O4S/c17-11-3-1-2-4-12(11)30(27,28)24-9-10-5-7-25(8-6-10)14(26)29-13(15(18,19)20)16(21,22)23/h1-4,10,13,24H,5-9H2
InChIKeyCEFJDHFBAOWBAZ-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.45
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 89480719) 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-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID89480719
Molecular FormulaC16H17F7N2O4S
Molecular Weight466.38 g/mol
Exact Mass466.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H17F7N2O4S/c17-11-3-1-2-4-12(11)30(27,28)24-9-10-5-7-25(8-6-10)14(26)29-13(15(18,19)20)16(21,22)23/h1-4,10,13,24H,5-9H2
InChIKeyCEFJDHFBAOWBAZ-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate (CID 89480719) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is CEFJDHFBAOWBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F7N2O4S/c17-11-3-1-2-4-12(11)30(27,28)24-9-10-5-7-25(8-6-10)14(26)29-13(15(18,19)20)16(21,22)23/h1-4,10,13,24H,5-9H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).