2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline

C22H28F3N5O — CID 15838017

IUPAC2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
SMILESFC(F)(F)c1cccnc1N1CCN(CCCCOc2cnc3c(n2)CCCC3)CC1
InChIInChI=1S/C22H28F3N5O/c23-22(24,25)17-6-5-9-26-21(17)30-13-11-29(12-14-30)10-3-4-15-31-20-16-27-18-7-1-2-8-19(18)28-20/h5-6,9,16H,1-4,7-8,10-15H2
InChIKeyVVRYUABRYGKXOM-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline

2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline (PubChem CID 15838017) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline.

Molecular Properties

Compound Name2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
PubChem CID15838017
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline
SMILESFC(F)(F)c1cccnc1N1CCN(CCCCOc2cnc3c(n2)CCCC3)CC1
InChIInChI=1S/C22H28F3N5O/c23-22(24,25)17-6-5-9-26-21(17)30-13-11-29(12-14-30)10-3-4-15-31-20-16-27-18-7-1-2-8-19(18)28-20/h5-6,9,16H,1-4,7-8,10-15H2
InChIKeyVVRYUABRYGKXOM-UHFFFAOYSA-N
XLogP3.75
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline?
The IUPAC name of 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline (CID 15838017) is 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline.
What is the SMILES notation for 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline?
The canonical SMILES for 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline is FC(F)(F)c1cccnc1N1CCN(CCCCOc2cnc3c(n2)CCCC3)CC1.
What is the InChIKey of 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline?
The InChIKey is VVRYUABRYGKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c23-22(24,25)17-6-5-9-26-21(17)30-13-11-29(12-14-30)10-3-4-15-31-20-16-27-18-7-1-2-8-19(18)28-20/h5-6,9,16H,1-4,7-8,10-15H2.
What are the key properties of 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline?
2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline has a molecular weight of 435.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]-5,6,7,8-tetrahydroquinoxaline is sourced from PubChem (CID 15838017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).