acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile

C20H21F3N4O3 — CID 10387496

IUPACacetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile
SMILESCC(=O)O.N#Cc1cccc(COc2nc(N3CCNCC3)ccc2C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O.C2H4O2/c19-18(20,21)15-4-5-16(25-8-6-23-7-9-25)24-17(15)26-12-14-3-1-2-13(10-14)11-22;1-2(3)4/h1-5,10,23H,6-9,12H2;1H3,(H,3,4)
InChIKeyWRFHPOSLEQWJBO-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.05
Rot. Bonds4

About acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile

acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 10387496) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Nameacetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID10387496
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Nameacetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile
SMILESCC(=O)O.N#Cc1cccc(COc2nc(N3CCNCC3)ccc2C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O.C2H4O2/c19-18(20,21)15-4-5-16(25-8-6-23-7-9-25)24-17(15)26-12-14-3-1-2-13(10-14)11-22;1-2(3)4/h1-5,10,23H,6-9,12H2;1H3,(H,3,4)
InChIKeyWRFHPOSLEQWJBO-UHFFFAOYSA-N
XLogP3.05
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile (CID 10387496) is acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile is CC(=O)O.N#Cc1cccc(COc2nc(N3CCNCC3)ccc2C(F)(F)F)c1.
What is the InChIKey of acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is WRFHPOSLEQWJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O.C2H4O2/c19-18(20,21)15-4-5-16(25-8-6-23-7-9-25)24-17(15)26-12-14-3-1-2-13(10-14)11-22;1-2(3)4/h1-5,10,23H,6-9,12H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile?
acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 422.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 10387496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).