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

C23H26ClFN4O3 — CID 158023635

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cnccn1)CC2
InChIInChI=1S/C23H26ClFN4O3/c1-15-11-22(29-20(30)14-32-17-2-3-18(24)19(25)10-17)4-6-23(15,7-5-22)21(31)28-13-16-12-26-8-9-27-16/h2-3,8-10,12,15H,4-7,11,13-14H2,1H3,(H,28,31)(H,29,30)
InChIKeyGSRDSPMAAIDMTD-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.42
Rot. Bonds7

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

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 158023635) 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]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID158023635
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cnccn1)CC2
InChIInChI=1S/C23H26ClFN4O3/c1-15-11-22(29-20(30)14-32-17-2-3-18(24)19(25)10-17)4-6-23(15,7-5-22)21(31)28-13-16-12-26-8-9-27-16/h2-3,8-10,12,15H,4-7,11,13-14H2,1H3,(H,28,31)(H,29,30)
InChIKeyGSRDSPMAAIDMTD-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-N-[1-[5-[2-(2-fluoropropyl)cyclopropyl]pyrazin-2-yl]ethyl]acetamide
CID 90699753
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132090991
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-fluoro-1-bicyclo[2.2.2]octanyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 132091508
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 138692317
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 138736718
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyrazin-2-ylmethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 138736724
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736739
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 142586001
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethyl)pyridin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 142586029
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 142586044
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 142586089
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)pyridin-3-yl]bicyclo[2.2.2]octane-1-carboxamide
CID 142586090

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 158023635) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-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-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cnccn1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is GSRDSPMAAIDMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-15-11-22(29-20(30)14-32-17-2-3-18(24)19(25)10-17)4-6-23(15,7-5-22)21(31)28-13-16-12-26-8-9-27-16/h2-3,8-10,12,15H,4-7,11,13-14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 3.42, 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]-2-methyl-N-(pyrazin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 158023635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).