2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine

C20H26F3N5O — CID 139654539

IUPAC2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine
SMILESCc1ncc(OCCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)nc1C
InChIInChI=1S/C20H26F3N5O/c1-15-16(2)25-19(14-24-15)29-13-4-3-8-27-9-11-28(12-10-27)18-7-5-6-17(26-18)20(21,22)23/h5-7,14H,3-4,8-13H2,1-2H3
InChIKeyUUZZHSRVHAXUDM-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.49
Rot. Bonds7

About 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine

2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine (PubChem CID 139654539) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine.

Molecular Properties

Compound Name2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine
PubChem CID139654539
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC Name2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine
SMILESCc1ncc(OCCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)nc1C
InChIInChI=1S/C20H26F3N5O/c1-15-16(2)25-19(14-24-15)29-13-4-3-8-27-9-11-28(12-10-27)18-7-5-6-17(26-18)20(21,22)23/h5-7,14H,3-4,8-13H2,1-2H3
InChIKeyUUZZHSRVHAXUDM-UHFFFAOYSA-N
XLogP3.49
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.49
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 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine?
The IUPAC name of 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine (CID 139654539) is 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine.
What is the SMILES notation for 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine?
The canonical SMILES for 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine is Cc1ncc(OCCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)nc1C.
What is the InChIKey of 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine?
The InChIKey is UUZZHSRVHAXUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-15-16(2)25-19(14-24-15)29-13-4-3-8-27-9-11-28(12-10-27)18-7-5-6-17(26-18)20(21,22)23/h5-7,14H,3-4,8-13H2,1-2H3.
What are the key properties of 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine?
2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine has a molecular weight of 409.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butoxy]pyrazine is sourced from PubChem (CID 139654539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).