2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide

C21H22ClFN2O3 — CID 137491661

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC2(c3ncc(C4CCC4)o3)CC1C2
InChIInChI=1S/C21H22ClFN2O3/c22-15-5-4-14(6-16(15)23)27-11-19(26)25-17-9-21(7-13(17)8-21)20-24-10-18(28-20)12-2-1-3-12/h4-6,10,12-13,17H,1-3,7-9,11H2,(H,25,26)/t13?,17-,21?/m0/s1
InChIKeyWPOIALMJHOFNRH-IBBFCSCYSA-N
MW404.87 g/mol
LogP4.35
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide (PubChem CID 137491661) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide
PubChem CID137491661
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC2(c3ncc(C4CCC4)o3)CC1C2
InChIInChI=1S/C21H22ClFN2O3/c22-15-5-4-14(6-16(15)23)27-11-19(26)25-17-9-21(7-13(17)8-21)20-24-10-18(28-20)12-2-1-3-12/h4-6,10,12-13,17H,1-3,7-9,11H2,(H,25,26)/t13?,17-,21?/m0/s1
InChIKeyWPOIALMJHOFNRH-IBBFCSCYSA-N
XLogP4.35
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]-2-cyclobutyloxyacetamide
CID 139517457
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
CID 138627058
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012476
2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-cyano-5-cycloheptylpiperidin-3-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012459
2-(4-chlorophenoxy)-N-[(2R)-4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 170641711
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(methoxymethyl)phenyl]methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012825
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3-cyclohexyl-4-methylpiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012151
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-phenylpiperidine-2-carboxamide
CID 138626630
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]acetamide
CID 165399649

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide (CID 137491661) is 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC2(c3ncc(C4CCC4)o3)CC1C2.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide?
The InChIKey is WPOIALMJHOFNRH-IBBFCSCYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c22-15-5-4-14(6-16(15)23)27-11-19(26)25-17-9-21(7-13(17)8-21)20-24-10-18(28-20)12-2-1-3-12/h4-6,10,12-13,17H,1-3,7-9,11H2,(H,25,26)/t13?,17-,21?/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide has a molecular weight of 404.87 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-(5-cyclobutyl-1,3-oxazol-2-yl)-2-bicyclo[2.1.1]hexanyl]acetamide is sourced from PubChem (CID 137491661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).