acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine

C21H24F3N3O5 — CID 10004150

IUPACacetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)O.FC(F)(F)c1ccc(N2CCNCC2)nc1OCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20F3N3O3.C2H4O2/c20-19(21,22)14-2-4-17(25-7-5-23-6-8-25)24-18(14)28-12-13-1-3-15-16(11-13)27-10-9-26-15;1-2(3)4/h1-4,11,23H,5-10,12H2;1H3,(H,3,4)
InChIKeyVBHIVJWIXLYKTM-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.95
Rot. Bonds4

About acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine

acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 10004150) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Nameacetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID10004150
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Nameacetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)O.FC(F)(F)c1ccc(N2CCNCC2)nc1OCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20F3N3O3.C2H4O2/c20-19(21,22)14-2-4-17(25-7-5-23-6-8-25)24-18(14)28-12-13-1-3-15-16(11-13)27-10-9-26-15;1-2(3)4/h1-4,11,23H,5-10,12H2;1H3,(H,3,4)
InChIKeyVBHIVJWIXLYKTM-UHFFFAOYSA-N
XLogP2.95
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 10004150) is acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine is CC(=O)O.FC(F)(F)c1ccc(N2CCNCC2)nc1OCc1ccc2c(c1)OCCO2.
What is the InChIKey of acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is VBHIVJWIXLYKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3.C2H4O2/c20-19(21,22)14-2-4-17(25-7-5-23-6-8-25)24-18(14)28-12-13-1-3-15-16(11-13)27-10-9-26-15;1-2(3)4/h1-4,11,23H,5-10,12H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine?
acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 455.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 10004150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).