N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide

C21H22ClF2N3O5 — CID 142586252

IUPACN-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
SMILESO=C(COc1cccc(Cl)c1)NC12CCC(NC(=O)c3cc(C(F)F)no3)(CC1)C[C@@H]2O
InChIInChI=1S/C21H22ClF2N3O5/c22-12-2-1-3-13(8-12)31-11-17(29)25-21-6-4-20(5-7-21,10-16(21)28)26-19(30)15-9-14(18(23)24)27-32-15/h1-3,8-9,16,18,28H,4-7,10-11H2,(H,25,29)(H,26,30)/t16-,20?,21?/m0/s1
InChIKeyGWVWAMDPFBGGPE-ATIQYGATSA-N
MW469.87 g/mol
LogP3.01
Rot. Bonds7

About N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide

N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide (PubChem CID 142586252) has the molecular formula C21H22ClF2N3O5 and a molecular weight of 469.87 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
PubChem CID142586252
Molecular FormulaC21H22ClF2N3O5
Molecular Weight469.87 g/mol
Exact Mass469.12
IUPAC NameN-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
SMILESO=C(COc1cccc(Cl)c1)NC12CCC(NC(=O)c3cc(C(F)F)no3)(CC1)C[C@@H]2O
InChIInChI=1S/C21H22ClF2N3O5/c22-12-2-1-3-13(8-12)31-11-17(29)25-21-6-4-20(5-7-21,10-16(21)28)26-19(30)15-9-14(18(23)24)27-32-15/h1-3,8-9,16,18,28H,4-7,10-11H2,(H,25,29)(H,26,30)/t16-,20?,21?/m0/s1
InChIKeyGWVWAMDPFBGGPE-ATIQYGATSA-N
XLogP3.01
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
CID 142586382
3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[(2-pyridin-2-yloxyacetyl)amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
CID 142586297
3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
CID 154698769
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-N-methyl-1,2-oxazole-5-carboxamide
CID 155123584
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-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
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
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]-6-methylpyridine-2-carboxamide
CID 155123683
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-[(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-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699002

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide (CID 142586252) is N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide is O=C(COc1cccc(Cl)c1)NC12CCC(NC(=O)c3cc(C(F)F)no3)(CC1)C[C@@H]2O.
What is the InChIKey of N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide?
The InChIKey is GWVWAMDPFBGGPE-ATIQYGATSA-N. The full InChI is InChI=1S/C21H22ClF2N3O5/c22-12-2-1-3-13(8-12)31-11-17(29)25-21-6-4-20(5-7-21,10-16(21)28)26-19(30)15-9-14(18(23)24)27-32-15/h1-3,8-9,16,18,28H,4-7,10-11H2,(H,25,29)(H,26,30)/t16-,20?,21?/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide?
N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide has a molecular weight of 469.87 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 142586252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).