4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C23H26ClFN4O3 — CID 142586001

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)cn1
InChIInChI=1S/C23H26ClFN4O3/c1-15-11-27-16(12-26-15)13-28-21(31)22-4-7-23(8-5-22,9-6-22)29-20(30)14-32-17-2-3-18(24)19(25)10-17/h2-3,10-12H,4-9,13-14H2,1H3,(H,28,31)(H,29,30)
InChIKeyMFFXXUHKOVIDOI-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.48
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 142586001) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID142586001
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)cn1
InChIInChI=1S/C23H26ClFN4O3/c1-15-11-27-16(12-26-15)13-28-21(31)22-4-7-23(8-5-22,9-6-22)29-20(30)14-32-17-2-3-18(24)19(25)10-17/h2-3,10-12H,4-9,13-14H2,1H3,(H,28,31)(H,29,30)
InChIKeyMFFXXUHKOVIDOI-UHFFFAOYSA-N
XLogP3.48
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 142586001) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is Cc1cnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)cn1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is MFFXXUHKOVIDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-15-11-27-16(12-26-15)13-28-21(31)22-4-7-23(8-5-22,9-6-22)29-20(30)14-32-17-2-3-18(24)19(25)10-17/h2-3,10-12H,4-9,13-14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 142586001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).