dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate

C21H27F3N2O7S — CID 18723278

IUPACdimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)N1CCC(C(=O)OC)(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C21H27F3N2O7S/c1-31-18(27)20(9-13-25(14-10-20)19(28)32-2)34(29,30)26-11-7-17(8-12-26)33-16-5-3-15(4-6-16)21(22,23)24/h3-6,17H,7-14H2,1-2H3
InChIKeyITYQHLCAVNGRME-UHFFFAOYSA-N
MW508.52 g/mol
LogP2.65
Rot. Bonds5

About dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate

dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate (PubChem CID 18723278) has the molecular formula C21H27F3N2O7S and a molecular weight of 508.52 g/mol. Its IUPAC name is dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate
PubChem CID18723278
Molecular FormulaC21H27F3N2O7S
Molecular Weight508.52 g/mol
Exact Mass508.15
IUPAC Namedimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)N1CCC(C(=O)OC)(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C21H27F3N2O7S/c1-31-18(27)20(9-13-25(14-10-20)19(28)32-2)34(29,30)26-11-7-17(8-12-26)33-16-5-3-15(4-6-16)21(22,23)24/h3-6,17H,7-14H2,1-2H3
InChIKeyITYQHLCAVNGRME-UHFFFAOYSA-N
XLogP2.65
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate (CID 18723278) is dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate is COC(=O)N1CCC(C(=O)OC)(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate?
The InChIKey is ITYQHLCAVNGRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O7S/c1-31-18(27)20(9-13-25(14-10-20)19(28)32-2)34(29,30)26-11-7-17(8-12-26)33-16-5-3-15(4-6-16)21(22,23)24/h3-6,17H,7-14H2,1-2H3.
What are the key properties of dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate?
dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate has a molecular weight of 508.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 18723278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).