methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate

C19H19F3N2O5S — CID 71798801

IUPACmethyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C19H19F3N2O5S/c1-28-18(25)13-2-5-16(6-3-13)30(26,27)24-10-8-15(9-11-24)29-17-7-4-14(12-23-17)19(20,21)22/h2-7,12,15H,8-11H2,1H3
InChIKeyYTZLLZFXTZMNAZ-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.12
Rot. Bonds5

About methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate

methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate (PubChem CID 71798801) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate
PubChem CID71798801
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Namemethyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C19H19F3N2O5S/c1-28-18(25)13-2-5-16(6-3-13)30(26,27)24-10-8-15(9-11-24)29-17-7-4-14(12-23-17)19(20,21)22/h2-7,12,15H,8-11H2,1H3
InChIKeyYTZLLZFXTZMNAZ-UHFFFAOYSA-N
XLogP3.12
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate (CID 71798801) is methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is YTZLLZFXTZMNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-28-18(25)13-2-5-16(6-3-13)30(26,27)24-10-8-15(9-11-24)29-17-7-4-14(12-23-17)19(20,21)22/h2-7,12,15H,8-11H2,1H3.
What are the key properties of methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate?
methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 444.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 71798801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).