2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine

C20H20F3N5S — CID 133389797

IUPAC2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine
SMILESFC(F)(F)c1cnc(C2CCN(c3cncc(SCc4ccccc4)n3)CC2)[nH]1
InChIInChI=1S/C20H20F3N5S/c21-20(22,23)16-10-25-19(26-16)15-6-8-28(9-7-15)17-11-24-12-18(27-17)29-13-14-4-2-1-3-5-14/h1-5,10-12,15H,6-9,13H2,(H,25,26)
InChIKeyJNIUKIKYCAGZGX-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.89
Rot. Bonds5

About 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine

2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine (PubChem CID 133389797) has the molecular formula C20H20F3N5S and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine
PubChem CID133389797
Molecular FormulaC20H20F3N5S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine
SMILESFC(F)(F)c1cnc(C2CCN(c3cncc(SCc4ccccc4)n3)CC2)[nH]1
InChIInChI=1S/C20H20F3N5S/c21-20(22,23)16-10-25-19(26-16)15-6-8-28(9-7-15)17-11-24-12-18(27-17)29-13-14-4-2-1-3-5-14/h1-5,10-12,15H,6-9,13H2,(H,25,26)
InChIKeyJNIUKIKYCAGZGX-UHFFFAOYSA-N
XLogP4.89
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine?
The IUPAC name of 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine (CID 133389797) is 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine.
What is the SMILES notation for 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine?
The canonical SMILES for 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine is FC(F)(F)c1cnc(C2CCN(c3cncc(SCc4ccccc4)n3)CC2)[nH]1.
What is the InChIKey of 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine?
The InChIKey is JNIUKIKYCAGZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5S/c21-20(22,23)16-10-25-19(26-16)15-6-8-28(9-7-15)17-11-24-12-18(27-17)29-13-14-4-2-1-3-5-14/h1-5,10-12,15H,6-9,13H2,(H,25,26).
What are the key properties of 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine?
2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine has a molecular weight of 419.48 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrazine is sourced from PubChem (CID 133389797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).