N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide

C22H24F2N2O5 — CID 159918025

IUPACN-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC23CCC(CC(=O)COc4ccc(F)c(F)c4)(CC2)C(O)C3)on1
InChIInChI=1S/C22H24F2N2O5/c1-13-8-18(31-26-13)20(29)25-22-6-4-21(5-7-22,19(28)11-22)10-14(27)12-30-15-2-3-16(23)17(24)9-15/h2-3,8-9,19,28H,4-7,10-12H2,1H3,(H,25,29)
InChIKeyNYAQKKGDIWBIGU-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.09
Rot. Bonds7

About N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 159918025) has the molecular formula C22H24F2N2O5 and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID159918025
Molecular FormulaC22H24F2N2O5
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC NameN-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC23CCC(CC(=O)COc4ccc(F)c(F)c4)(CC2)C(O)C3)on1
InChIInChI=1S/C22H24F2N2O5/c1-13-8-18(31-26-13)20(29)25-22-6-4-21(5-7-22,19(28)11-22)10-14(27)12-30-15-2-3-16(23)17(24)9-15/h2-3,8-9,19,28H,4-7,10-12H2,1H3,(H,25,29)
InChIKeyNYAQKKGDIWBIGU-UHFFFAOYSA-N
XLogP3.09
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
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-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-[(3S)-4-[2-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 163841194
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-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-2-carboxamide
CID 155123683
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,5-dimethylpyrazole-3-carboxamide
CID 155123583
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
5-(2-cyclopropylethyl)-N-[3-[3-(3,4-difluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 161006450

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of 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) is N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NC23CCC(CC(=O)COc4ccc(F)c(F)c4)(CC2)C(O)C3)on1.
What is the InChIKey of N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is NYAQKKGDIWBIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5/c1-13-8-18(31-26-13)20(29)25-22-6-4-21(5-7-22,19(28)11-22)10-14(27)12-30-15-2-3-16(23)17(24)9-15/h2-3,8-9,19,28H,4-7,10-12H2,1H3,(H,25,29).
What are the key properties of N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,4-difluorophenoxy)-2-oxopropyl]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 159918025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).