[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate

C28H31ClF2N2O7 — CID 167550146

IUPAC[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(C)c(F)c1)CC2
InChIInChI=1S/C28H31ClF2N2O7/c1-17-3-4-18(11-21(17)30)39-15-25(35)33-28-9-7-27(8-10-28,13-23(28)40-26(36)16-37-2)32-24(34)14-38-19-5-6-20(29)22(31)12-19/h3-6,11-12,23H,7-10,13-16H2,1-2H3,(H,32,34)(H,33,35)/t23-,27?,28?/m0/s1
InChIKeyYGBQRIOWUGEMHF-GHXQVECXSA-N
MW581.01 g/mol
LogP3.63
Rot. Bonds11

About [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate

[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate (PubChem CID 167550146) has the molecular formula C28H31ClF2N2O7 and a molecular weight of 581.01 g/mol. Its IUPAC name is [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate.

Molecular Properties

Compound Name[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate
PubChem CID167550146
Molecular FormulaC28H31ClF2N2O7
Molecular Weight581.01 g/mol
Exact Mass580.18
IUPAC Name[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(C)c(F)c1)CC2
InChIInChI=1S/C28H31ClF2N2O7/c1-17-3-4-18(11-21(17)30)39-15-25(35)33-28-9-7-27(8-10-28,13-23(28)40-26(36)16-37-2)32-24(34)14-38-19-5-6-20(29)22(31)12-19/h3-6,11-12,23H,7-10,13-16H2,1-2H3,(H,32,34)(H,33,35)/t23-,27?,28?/m0/s1
InChIKeyYGBQRIOWUGEMHF-GHXQVECXSA-N
XLogP3.63
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.01
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate with MolForge

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Related Compounds

[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate
CID 162349055
2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid
CID 166706767
methyl 2-chloro-5-[2-[[(3S)-4-[[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]amino]-3-[2-(4-chloro-3-methoxycarbonylphenoxy)acetyl]oxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]benzoate
CID 154698925
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid
CID 170009395
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(2-hydroxyethylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585886
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 176696305
[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate
CID 166666355
N-[(2S)-4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 167625384
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[2-hydroxyethyl(methyl)amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585760
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate?
The IUPAC name of [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate (CID 167550146) is [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate.
What is the SMILES notation for [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate?
The canonical SMILES for [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate is COCC(=O)O[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(NC(=O)COc1ccc(C)c(F)c1)CC2.
What is the InChIKey of [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate?
The InChIKey is YGBQRIOWUGEMHF-GHXQVECXSA-N. The full InChI is InChI=1S/C28H31ClF2N2O7/c1-17-3-4-18(11-21(17)30)39-15-25(35)33-28-9-7-27(8-10-28,13-23(28)40-26(36)16-37-2)32-24(34)14-38-19-5-6-20(29)22(31)12-19/h3-6,11-12,23H,7-10,13-16H2,1-2H3,(H,32,34)(H,33,35)/t23-,27?,28?/m0/s1.
What are the key properties of [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate?
[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate has a molecular weight of 581.01 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate is sourced from PubChem (CID 167550146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).