acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine

C26H28F3N3O4 — CID 10006278

IUPACacetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)O.FC(F)(F)c1ccc(N2CCNCC2)nc1OCc1ccccc1COc1ccccc1
InChIInChI=1S/C24H24F3N3O2.C2H4O2/c25-24(26,27)21-10-11-22(30-14-12-28-13-15-30)29-23(21)32-17-19-7-5-4-6-18(19)16-31-20-8-2-1-3-9-20;1-2(3)4/h1-11,28H,12-17H2;1H3,(H,3,4)
InChIKeyUFSHWKRDQXOQKY-UHFFFAOYSA-N
MW503.52 g/mol
LogP4.76
Rot. Bonds7

About acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine

acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 10006278) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Nameacetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID10006278
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Nameacetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)O.FC(F)(F)c1ccc(N2CCNCC2)nc1OCc1ccccc1COc1ccccc1
InChIInChI=1S/C24H24F3N3O2.C2H4O2/c25-24(26,27)21-10-11-22(30-14-12-28-13-15-30)29-23(21)32-17-19-7-5-4-6-18(19)16-31-20-8-2-1-3-9-20;1-2(3)4/h1-11,28H,12-17H2;1H3,(H,3,4)
InChIKeyUFSHWKRDQXOQKY-UHFFFAOYSA-N
XLogP4.76
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 10006278) is acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine is CC(=O)O.FC(F)(F)c1ccc(N2CCNCC2)nc1OCc1ccccc1COc1ccccc1.
What is the InChIKey of acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is UFSHWKRDQXOQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2.C2H4O2/c25-24(26,27)21-10-11-22(30-14-12-28-13-15-30)29-23(21)32-17-19-7-5-4-6-18(19)16-31-20-8-2-1-3-9-20;1-2(3)4/h1-11,28H,12-17H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine?
acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 503.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 10006278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).