2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine

C16H21F3IN3O — CID 90017965

IUPAC2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine
SMILESFC(F)(F)C1(CN2CCC(COc3cnc(I)cn3)CC2)CCC1
InChIInChI=1S/C16H21F3IN3O/c17-16(18,19)15(4-1-5-15)11-23-6-2-12(3-7-23)10-24-14-9-21-13(20)8-22-14/h8-9,12H,1-7,10-11H2
InChIKeyQMVROIWIZBEHPO-UHFFFAOYSA-N
MW455.26 g/mol
LogP3.90
Rot. Bonds5

About 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine

2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine (PubChem CID 90017965) has the molecular formula C16H21F3IN3O and a molecular weight of 455.26 g/mol. Its IUPAC name is 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine.

Molecular Properties

Compound Name2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine
PubChem CID90017965
Molecular FormulaC16H21F3IN3O
Molecular Weight455.26 g/mol
Exact Mass455.07
IUPAC Name2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine
SMILESFC(F)(F)C1(CN2CCC(COc3cnc(I)cn3)CC2)CCC1
InChIInChI=1S/C16H21F3IN3O/c17-16(18,19)15(4-1-5-15)11-23-6-2-12(3-7-23)10-24-14-9-21-13(20)8-22-14/h8-9,12H,1-7,10-11H2
InChIKeyQMVROIWIZBEHPO-UHFFFAOYSA-N
XLogP3.90
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine?
The IUPAC name of 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine (CID 90017965) is 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine.
What is the SMILES notation for 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine?
The canonical SMILES for 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine is FC(F)(F)C1(CN2CCC(COc3cnc(I)cn3)CC2)CCC1.
What is the InChIKey of 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine?
The InChIKey is QMVROIWIZBEHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3IN3O/c17-16(18,19)15(4-1-5-15)11-23-6-2-12(3-7-23)10-24-14-9-21-13(20)8-22-14/h8-9,12H,1-7,10-11H2.
What are the key properties of 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine?
2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine has a molecular weight of 455.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazine is sourced from PubChem (CID 90017965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).