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

C22H25F2N3O5 — CID 142586382

IUPAC3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(OCC(=O)NC23CCC(NC(=O)c4cc(C(F)F)no4)(CC2)C[C@@H]3O)cc1
InChIInChI=1S/C22H25F2N3O5/c1-13-2-4-14(5-3-13)31-12-18(29)25-22-8-6-21(7-9-22,11-17(22)28)26-20(30)16-10-15(19(23)24)27-32-16/h2-5,10,17,19,28H,6-9,11-12H2,1H3,(H,25,29)(H,26,30)/t17-,21?,22?/m0/s1
InChIKeyJLIBNVXEBMTWSE-YTXWROIDSA-N
MW449.45 g/mol
LogP2.66
Rot. Bonds7

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

3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide (PubChem CID 142586382) has the molecular formula C22H25F2N3O5 and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
PubChem CID142586382
Molecular FormulaC22H25F2N3O5
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(OCC(=O)NC23CCC(NC(=O)c4cc(C(F)F)no4)(CC2)C[C@@H]3O)cc1
InChIInChI=1S/C22H25F2N3O5/c1-13-2-4-14(5-3-13)31-12-18(29)25-22-8-6-21(7-9-22,11-17(22)28)26-20(30)16-10-15(19(23)24)27-32-16/h2-5,10,17,19,28H,6-9,11-12H2,1H3,(H,25,29)(H,26,30)/t17-,21?,22?/m0/s1
InChIKeyJLIBNVXEBMTWSE-YTXWROIDSA-N
XLogP2.66
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
N-[(3R)-3-hydroxy-4-[[2-[(3-methyl-2H-indazol-6-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-(4-methylphenoxy)acetamide
CID 154699043
3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide
CID 159624753
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
N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 154698971
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
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-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 159918025

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 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) is 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide is Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4cc(C(F)F)no4)(CC2)C[C@@H]3O)cc1.
What is the InChIKey of 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The InChIKey is JLIBNVXEBMTWSE-YTXWROIDSA-N. The full InChI is InChI=1S/C22H25F2N3O5/c1-13-2-4-14(5-3-13)31-12-18(29)25-22-8-6-21(7-9-22,11-17(22)28)26-20(30)16-10-15(19(23)24)27-32-16/h2-5,10,17,19,28H,6-9,11-12H2,1H3,(H,25,29)(H,26,30)/t17-,21?,22?/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 142586382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).