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

C16H16F8N2O4S — CID 89481094

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H16F8N2O4S/c17-11-2-1-10(7-12(11)18)31(28,29)25-8-9-3-5-26(6-4-9)14(27)30-13(15(19,20)21)16(22,23)24/h1-2,7,9,13,25H,3-6,8H2
InChIKeyAFLUNVVIGYWJLP-UHFFFAOYSA-N
MW484.37 g/mol
LogP3.58
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 89481094) has the molecular formula C16H16F8N2O4S and a molecular weight of 484.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID89481094
Molecular FormulaC16H16F8N2O4S
Molecular Weight484.37 g/mol
Exact Mass484.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H16F8N2O4S/c17-11-2-1-10(7-12(11)18)31(28,29)25-8-9-3-5-26(6-4-9)14(27)30-13(15(19,20)21)16(22,23)24/h1-2,7,9,13,25H,3-6,8H2
InChIKeyAFLUNVVIGYWJLP-UHFFFAOYSA-N
XLogP3.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 53.58
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-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate (CID 89481094) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is AFLUNVVIGYWJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F8N2O4S/c17-11-2-1-10(7-12(11)18)31(28,29)25-8-9-3-5-26(6-4-9)14(27)30-13(15(19,20)21)16(22,23)24/h1-2,7,9,13,25H,3-6,8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 484.37 g/mol, XLogP of 3.58, 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-[[(3,4-difluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89481094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).