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

C23H25ClFN3O3 — CID 142586089

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccccn3)(CC1)CC2
InChIInChI=1S/C23H25ClFN3O3/c24-18-5-4-17(13-19(18)25)31-15-20(29)28-23-9-6-22(7-10-23,8-11-23)21(30)27-14-16-3-1-2-12-26-16/h1-5,12-13H,6-11,14-15H2,(H,27,30)(H,28,29)
InChIKeyUSTYEZFDOIFADF-UHFFFAOYSA-N
MW445.92 g/mol
LogP3.78
Rot. Bonds7

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

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 142586089) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID142586089
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccccn3)(CC1)CC2
InChIInChI=1S/C23H25ClFN3O3/c24-18-5-4-17(13-19(18)25)31-15-20(29)28-23-9-6-22(7-10-23,8-11-23)21(30)27-14-16-3-1-2-12-26-16/h1-5,12-13H,6-11,14-15H2,(H,27,30)(H,28,29)
InChIKeyUSTYEZFDOIFADF-UHFFFAOYSA-N
XLogP3.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.78
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-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 142586089) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccccn3)(CC1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is USTYEZFDOIFADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c24-18-5-4-17(13-19(18)25)31-15-20(29)28-23-9-6-22(7-10-23,8-11-23)21(30)27-14-16-3-1-2-12-26-16/h1-5,12-13H,6-11,14-15H2,(H,27,30)(H,28,29).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 445.92 g/mol, XLogP of 3.78, 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-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 142586089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).