(2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C17H17ClF3NO6S — CID 24686492

IUPAC(2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OC1CCOC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H17ClF3NO6S/c18-13-2-1-11(9-12(13)17(19,20)21)29(25,26)22-6-3-10(4-7-22)15(23)28-14-5-8-27-16(14)24/h1-2,9-10,14H,3-8H2
InChIKeyICZLITAOMBLKHJ-UHFFFAOYSA-N
MW455.84 g/mol
LogP2.62
Rot. Bonds4

About (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

(2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 24686492) has the molecular formula C17H17ClF3NO6S and a molecular weight of 455.84 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID24686492
Molecular FormulaC17H17ClF3NO6S
Molecular Weight455.84 g/mol
Exact Mass455.04
IUPAC Name(2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OC1CCOC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H17ClF3NO6S/c18-13-2-1-11(9-12(13)17(19,20)21)29(25,26)22-6-3-10(4-7-22)15(23)28-14-5-8-27-16(14)24/h1-2,9-10,14H,3-8H2
InChIKeyICZLITAOMBLKHJ-UHFFFAOYSA-N
XLogP2.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.84
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 24686492) is (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(OC1CCOC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is ICZLITAOMBLKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO6S/c18-13-2-1-11(9-12(13)17(19,20)21)29(25,26)22-6-3-10(4-7-22)15(23)28-14-5-8-27-16(14)24/h1-2,9-10,14H,3-8H2.
What are the key properties of (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
(2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 455.84 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24686492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).