N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide

C23H27ClF4N2O6 — CID 155634440

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
SMILESO=C(COC1CC(OC(F)(F)F)C1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(O)C2
InChIInChI=1S/C23H27ClF4N2O6/c24-16-2-1-13(9-17(16)25)34-12-20(33)30-22-5-3-21(4-6-22,10-18(22)31)29-19(32)11-35-14-7-15(8-14)36-23(26,27)28/h1-2,9,14-15,18,31H,3-8,10-12H2,(H,29,32)(H,30,33)
InChIKeyKGAOZCSTYLYNBJ-UHFFFAOYSA-N
MW538.92 g/mol
LogP2.99
Rot. Bonds9

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide (PubChem CID 155634440) has the molecular formula C23H27ClF4N2O6 and a molecular weight of 538.92 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
PubChem CID155634440
Molecular FormulaC23H27ClF4N2O6
Molecular Weight538.92 g/mol
Exact Mass538.15
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
SMILESO=C(COC1CC(OC(F)(F)F)C1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(O)C2
InChIInChI=1S/C23H27ClF4N2O6/c24-16-2-1-13(9-17(16)25)34-12-20(33)30-22-5-3-21(4-6-22,10-18(22)31)29-19(32)11-35-14-7-15(8-14)36-23(26,27)28/h1-2,9,14-15,18,31H,3-8,10-12H2,(H,29,32)(H,30,33)
InChIKeyKGAOZCSTYLYNBJ-UHFFFAOYSA-N
XLogP2.99
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.92
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 155262052
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]acetamide
CID 142585670
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
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
2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155254746
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155092860
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[[2-(3-ethyl-5-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 163204062

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide (CID 155634440) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide is O=C(COC1CC(OC(F)(F)F)C1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C(O)C2.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The InChIKey is KGAOZCSTYLYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF4N2O6/c24-16-2-1-13(9-17(16)25)34-12-20(33)30-22-5-3-21(4-6-22,10-18(22)31)29-19(32)11-35-14-7-15(8-14)36-23(26,27)28/h1-2,9,14-15,18,31H,3-8,10-12H2,(H,29,32)(H,30,33).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide has a molecular weight of 538.92 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide is sourced from PubChem (CID 155634440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).