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

C25H28Cl2FN3O4 — CID 142585949

IUPACN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide
SMILESCN(CC(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C[C@@H]2O)c1ccc(Cl)cc1
InChIInChI=1S/C25H28Cl2FN3O4/c1-31(17-4-2-16(26)3-5-17)14-22(33)30-25-10-8-24(9-11-25,13-21(25)32)29-23(34)15-35-18-6-7-19(27)20(28)12-18/h2-7,12,21,32H,8-11,13-15H2,1H3,(H,29,34)(H,30,33)/t21-,24?,25?/m0/s1
InChIKeyUJEGRFNESZKZIQ-ANYOXOOPSA-N
MW524.42 g/mol
LogP3.70
Rot. Bonds8

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

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide (PubChem CID 142585949) has the molecular formula C25H28Cl2FN3O4 and a molecular weight of 524.42 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-(4-chloro-N-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide
PubChem CID142585949
Molecular FormulaC25H28Cl2FN3O4
Molecular Weight524.42 g/mol
Exact Mass523.14
IUPAC NameN-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide
SMILESCN(CC(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C[C@@H]2O)c1ccc(Cl)cc1
InChIInChI=1S/C25H28Cl2FN3O4/c1-31(17-4-2-16(26)3-5-17)14-22(33)30-25-10-8-24(9-11-25,13-21(25)32)29-23(34)15-35-18-6-7-19(27)20(28)12-18/h2-7,12,21,32H,8-11,13-15H2,1H3,(H,29,34)(H,30,33)/t21-,24?,25?/m0/s1
InChIKeyUJEGRFNESZKZIQ-ANYOXOOPSA-N
XLogP3.70
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-fluorophenoxy)acetamide
CID 142585754
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
[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-[(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-[(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-[(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-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155092923
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
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)-2-hydroxy-4-[[2-[(6-methoxy-2-pyridinyl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585690
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-(4-chloro-N-methylanilino)acetamide?
The IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide (CID 142585949) is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)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-(4-chloro-N-methylanilino)acetamide?
The canonical SMILES for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide is CN(CC(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C[C@@H]2O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide?
The InChIKey is UJEGRFNESZKZIQ-ANYOXOOPSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O4/c1-31(17-4-2-16(26)3-5-17)14-22(33)30-25-10-8-24(9-11-25,13-21(25)32)29-23(34)15-35-18-6-7-19(27)20(28)12-18/h2-7,12,21,32H,8-11,13-15H2,1H3,(H,29,34)(H,30,33)/t21-,24?,25?/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-(4-chloro-N-methylanilino)acetamide?
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-N-methylanilino)acetamide has a molecular weight of 524.42 g/mol, XLogP of 3.70, 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-(4-chloro-N-methylanilino)acetamide is sourced from PubChem (CID 142585949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).