N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C25H25ClF4N2O5 — CID 155092860

IUPACN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)Cc3cccc(OC(F)(F)F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C25H25ClF4N2O5/c26-18-5-4-16(12-19(18)27)36-14-22(35)31-23-6-8-24(9-7-23,20(33)13-23)32-21(34)11-15-2-1-3-17(10-15)37-25(28,29)30/h1-5,10,12,20,33H,6-9,11,13-14H2,(H,31,35)(H,32,34)/t20-,23?,24?/m0/s1
InChIKeyWADUYNDXNFQHHK-XOYNAWAESA-N
MW544.93 g/mol
LogP4.05
Rot. Bonds8

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

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 155092860) has the molecular formula C25H25ClF4N2O5 and a molecular weight of 544.93 g/mol. Its IUPAC name is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID155092860
Molecular FormulaC25H25ClF4N2O5
Molecular Weight544.93 g/mol
Exact Mass544.14
IUPAC NameN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)Cc3cccc(OC(F)(F)F)c3)(CC1)[C@@H](O)C2
InChIInChI=1S/C25H25ClF4N2O5/c26-18-5-4-16(12-19(18)27)36-14-22(35)31-23-6-8-24(9-7-23,20(33)13-23)32-21(34)11-15-2-1-3-17(10-15)37-25(28,29)30/h1-5,10,12,20,33H,6-9,11,13-14H2,(H,31,35)(H,32,34)/t20-,23?,24?/m0/s1
InChIKeyWADUYNDXNFQHHK-XOYNAWAESA-N
XLogP4.05
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.93
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

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
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
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
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-[(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
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 155634440
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[(6-methoxy-2-pyridinyl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585690
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
methyl 3-[2-[[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]-1,2-oxazole-5-carboxylate
CID 163204058

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 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) is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)Cc3cccc(OC(F)(F)F)c3)(CC1)[C@@H](O)C2.
What is the InChIKey of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is WADUYNDXNFQHHK-XOYNAWAESA-N. The full InChI is InChI=1S/C25H25ClF4N2O5/c26-18-5-4-16(12-19(18)27)36-14-22(35)31-23-6-8-24(9-7-23,20(33)13-23)32-21(34)11-15-2-1-3-17(10-15)37-25(28,29)30/h1-5,10,12,20,33H,6-9,11,13-14H2,(H,31,35)(H,32,34)/t20-,23?,24?/m0/s1.
What are the key properties of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 544.93 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 155092860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).