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

C21H23FN4OS — CID 155534776

IUPAC(3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C21H23FN4OS/c22-9-12-27-17-3-1-16(2-4-17)20-5-6-21(28-20)18-13-26(24-23-18)19-14-25-10-7-15(19)8-11-25/h1-6,13,15,19H,7-12,14H2/t19-/m0/s1
InChIKeyWDYCAHUNSAHNRA-IBGZPJMESA-N
MW398.51 g/mol
LogP4.29
Rot. Bonds6

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

(3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155534776) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is (3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155534776
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name(3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C21H23FN4OS/c22-9-12-27-17-3-1-16(2-4-17)20-5-6-21(28-20)18-13-26(24-23-18)19-14-25-10-7-15(19)8-11-25/h1-6,13,15,19H,7-12,14H2/t19-/m0/s1
InChIKeyWDYCAHUNSAHNRA-IBGZPJMESA-N
XLogP4.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674998
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902593
(3R)-3-[4-[4-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 127042193
3-[4-[3-(2-Fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155512339
(3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155514460
(3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155516230
(3R)-3-[4-[5-[4-[2-(methoxymethoxy)ethoxy]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155516578
3-[4-[3-(3-Fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155522533
(3R)-3-[4-[5-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155526733
(3R)-3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155531827
(3R)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155532967
(3R)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155537399

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155534776) is (3R)-3-[4-[5-[4-(2-fluoroethoxy)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-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is FCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1.
What is the InChIKey of (3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is WDYCAHUNSAHNRA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN4OS/c22-9-12-27-17-3-1-16(2-4-17)20-5-6-21(28-20)18-13-26(24-23-18)19-14-25-10-7-15(19)8-11-25/h1-6,13,15,19H,7-12,14H2/t19-/m0/s1.
What are the key properties of (3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 398.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-[4-(2-fluoroethoxy)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155534776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).