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

C23H24Cl2FN3O3 — CID 142586044

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(Cl)cn3)(CC1)CC2
InChIInChI=1S/C23H24Cl2FN3O3/c24-15-1-2-16(27-12-15)13-28-21(31)22-5-8-23(9-6-22,10-7-22)29-20(30)14-32-17-3-4-18(25)19(26)11-17/h1-4,11-12H,5-10,13-14H2,(H,28,31)(H,29,30)
InChIKeyZSTYCOITDMYDBG-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.43
Rot. Bonds7

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

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 142586044) has the molecular formula C23H24Cl2FN3O3 and a molecular weight of 480.37 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID142586044
Molecular FormulaC23H24Cl2FN3O3
Molecular Weight480.37 g/mol
Exact Mass479.12
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(Cl)cn3)(CC1)CC2
InChIInChI=1S/C23H24Cl2FN3O3/c24-15-1-2-16(27-12-15)13-28-21(31)22-5-8-23(9-6-22,10-7-22)29-20(30)14-32-17-3-4-18(25)19(26)11-17/h1-4,11-12H,5-10,13-14H2,(H,28,31)(H,29,30)
InChIKeyZSTYCOITDMYDBG-UHFFFAOYSA-N
XLogP4.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 142586044) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(Cl)cn3)(CC1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is ZSTYCOITDMYDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O3/c24-15-1-2-16(27-12-15)13-28-21(31)22-5-8-23(9-6-22,10-7-22)29-20(30)14-32-17-3-4-18(25)19(26)11-17/h1-4,11-12H,5-10,13-14H2,(H,28,31)(H,29,30).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 480.37 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 142586044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).