4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde

C19H24F3NO6S — CID 142009718

IUPAC4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde
SMILESO=CC1(S(=O)(=O)N2CCC(OCc3ccc(OC(F)(F)F)cc3)CC2)CCOCC1
InChIInChI=1S/C19H24F3NO6S/c20-19(21,22)29-17-3-1-15(2-4-17)13-28-16-5-9-23(10-6-16)30(25,26)18(14-24)7-11-27-12-8-18/h1-4,14,16H,5-13H2
InChIKeyZMIRYRORQBGVRS-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.64
Rot. Bonds7

About 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde

4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde (PubChem CID 142009718) has the molecular formula C19H24F3NO6S and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde
PubChem CID142009718
Molecular FormulaC19H24F3NO6S
Molecular Weight451.46 g/mol
Exact Mass451.13
IUPAC Name4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde
SMILESO=CC1(S(=O)(=O)N2CCC(OCc3ccc(OC(F)(F)F)cc3)CC2)CCOCC1
InChIInChI=1S/C19H24F3NO6S/c20-19(21,22)29-17-3-1-15(2-4-17)13-28-16-5-9-23(10-6-16)30(25,26)18(14-24)7-11-27-12-8-18/h1-4,14,16H,5-13H2
InChIKeyZMIRYRORQBGVRS-UHFFFAOYSA-N
XLogP2.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde?
The IUPAC name of 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde (CID 142009718) is 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde.
What is the SMILES notation for 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde?
The canonical SMILES for 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde is O=CC1(S(=O)(=O)N2CCC(OCc3ccc(OC(F)(F)F)cc3)CC2)CCOCC1.
What is the InChIKey of 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde?
The InChIKey is ZMIRYRORQBGVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO6S/c20-19(21,22)29-17-3-1-15(2-4-17)13-28-16-5-9-23(10-6-16)30(25,26)18(14-24)7-11-27-12-8-18/h1-4,14,16H,5-13H2.
What are the key properties of 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde?
4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde has a molecular weight of 451.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonyloxane-4-carbaldehyde is sourced from PubChem (CID 142009718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).