1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane

C21H26F3N3OS — CID 147066816

IUPAC1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane
SMILESFC(F)(F)Oc1ccc(Sc2cnc(N3CCCCCCCCCC3)cn2)cc1
InChIInChI=1S/C21H26F3N3OS/c22-21(23,24)28-17-9-11-18(12-10-17)29-20-16-25-19(15-26-20)27-13-7-5-3-1-2-4-6-8-14-27/h9-12,15-16H,1-8,13-14H2
InChIKeyBEGOKDHNZGRKIC-UHFFFAOYSA-N
MW425.52 g/mol
LogP6.47
Rot. Bonds4

About 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane

1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane (PubChem CID 147066816) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane.

Molecular Properties

Compound Name1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane
PubChem CID147066816
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC Name1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane
SMILESFC(F)(F)Oc1ccc(Sc2cnc(N3CCCCCCCCCC3)cn2)cc1
InChIInChI=1S/C21H26F3N3OS/c22-21(23,24)28-17-9-11-18(12-10-17)29-20-16-25-19(15-26-20)27-13-7-5-3-1-2-4-6-8-14-27/h9-12,15-16H,1-8,13-14H2
InChIKeyBEGOKDHNZGRKIC-UHFFFAOYSA-N
XLogP6.47
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane?
The IUPAC name of 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane (CID 147066816) is 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane.
What is the SMILES notation for 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane?
The canonical SMILES for 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane is FC(F)(F)Oc1ccc(Sc2cnc(N3CCCCCCCCCC3)cn2)cc1.
What is the InChIKey of 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane?
The InChIKey is BEGOKDHNZGRKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3OS/c22-21(23,24)28-17-9-11-18(12-10-17)29-20-16-25-19(15-26-20)27-13-7-5-3-1-2-4-6-8-14-27/h9-12,15-16H,1-8,13-14H2.
What are the key properties of 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane?
1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane has a molecular weight of 425.52 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-yl]-azacycloundecane is sourced from PubChem (CID 147066816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).