4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide

C22H24ClFN4O4 — CID 138736718

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3cnccn3)(CC1)C(O)C2
InChIInChI=1S/C22H24ClFN4O4/c23-16-2-1-15(9-17(16)24)32-13-19(30)28-21-3-5-22(6-4-21,18(29)10-21)20(31)27-12-14-11-25-7-8-26-14/h1-2,7-9,11,18,29H,3-6,10,12-13H2,(H,27,31)(H,28,30)
InChIKeyBILMPYGKOBUVQY-UHFFFAOYSA-N
MW462.91 g/mol
LogP2.14
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 138736718) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID138736718
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3cnccn3)(CC1)C(O)C2
InChIInChI=1S/C22H24ClFN4O4/c23-16-2-1-15(9-17(16)24)32-13-19(30)28-21-3-5-22(6-4-21,18(29)10-21)20(31)27-12-14-11-25-7-8-26-14/h1-2,7-9,11,18,29H,3-6,10,12-13H2,(H,27,31)(H,28,30)
InChIKeyBILMPYGKOBUVQY-UHFFFAOYSA-N
XLogP2.14
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 138736718) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3cnccn3)(CC1)C(O)C2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is BILMPYGKOBUVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c23-16-2-1-15(9-17(16)24)32-13-19(30)28-21-3-5-22(6-4-21,18(29)10-21)20(31)27-12-14-11-25-7-8-26-14/h1-2,7-9,11,18,29H,3-6,10,12-13H2,(H,27,31)(H,28,30).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 138736718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).