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

C25H30FN5S — CID 155515490

IUPAC(3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1
InChIInChI=1S/C25H30FN5S/c26-21-9-13-29(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-31(28-27-22)23-17-30-11-7-19(23)8-12-30/h1-6,16,19,21,23H,7-15,17H2/t23-/m0/s1
InChIKeyPQIPHPJTXASJCN-QHCPKHFHSA-N
MW451.62 g/mol
LogP4.87
Rot. Bonds5

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

(3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155515490) has the molecular formula C25H30FN5S and a molecular weight of 451.62 g/mol. Its IUPAC name is (3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155515490
Molecular FormulaC25H30FN5S
Molecular Weight451.62 g/mol
Exact Mass451.22
IUPAC Name(3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1
InChIInChI=1S/C25H30FN5S/c26-21-9-13-29(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-31(28-27-22)23-17-30-11-7-19(23)8-12-30/h1-6,16,19,21,23H,7-15,17H2/t23-/m0/s1
InChIKeyPQIPHPJTXASJCN-QHCPKHFHSA-N
XLogP4.87
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70675786
(3R)-3-[4-[5-[4-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943585
[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanol
CID 89943657
4-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]morpholine
CID 89949439
1-[[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methyl]piperidin-4-ol
CID 155527539
[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine
CID 155556689
(3R)-3-[4-[4-(fluoromethyl)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674996
(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70979931
(3R)-3-[4-(5-phenylthiophen-2-yl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70980788
(3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70981645
(3R)-3-[4-[5-[3-(fluoromethyl)phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943615
(3R)-3-[4-[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943698

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155515490) is (3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is FC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1.
What is the InChIKey of (3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is PQIPHPJTXASJCN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30FN5S/c26-21-9-13-29(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-31(28-27-22)23-17-30-11-7-19(23)8-12-30/h1-6,16,19,21,23H,7-15,17H2/t23-/m0/s1.
What are the key properties of (3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 451.62 g/mol, XLogP of 4.87, 5 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-[(4-fluoropiperidin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155515490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).