(3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C21H23FN4S — CID 155525613

IUPAC(3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C21H23FN4S/c22-10-7-15-1-3-17(4-2-15)20-5-6-21(27-20)18-13-26(24-23-18)19-14-25-11-8-16(19)9-12-25/h1-6,13,16,19H,7-12,14H2/t19-/m0/s1
InChIKeyCFUIJXFYQSPAMV-IBGZPJMESA-N
MW382.51 g/mol
LogP4.45
Rot. Bonds5

About (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155525613) has the molecular formula C21H23FN4S and a molecular weight of 382.51 g/mol. Its IUPAC name is (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155525613
Molecular FormulaC21H23FN4S
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name(3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C21H23FN4S/c22-10-7-15-1-3-17(4-2-15)20-5-6-21(27-20)18-13-26(24-23-18)19-14-25-11-8-16(19)9-12-25/h1-6,13,16,19H,7-12,14H2/t19-/m0/s1
InChIKeyCFUIJXFYQSPAMV-IBGZPJMESA-N
XLogP4.45
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155525613) is (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is FCCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1.
What is the InChIKey of (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is CFUIJXFYQSPAMV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN4S/c22-10-7-15-1-3-17(4-2-15)20-5-6-21(27-20)18-13-26(24-23-18)19-14-25-11-8-16(19)9-12-25/h1-6,13,16,19H,7-12,14H2/t19-/m0/s1.
What are the key properties of (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 382.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-[4-(2-fluoroethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155525613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).