N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide

C36H40FN3O4 — CID 171474348

IUPACN-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCOc1ncc(-c2cccc(N(CC34CCC(c5ccc(C(C)(C)C#N)cc5)(CC3)OC4)C(=O)CC34CC(F)(C3)C4)c2)o1
InChIInChI=1S/C36H40FN3O4/c1-4-42-31-39-18-29(44-31)25-6-5-7-28(16-25)40(30(41)17-34-19-35(37,20-34)21-34)23-33-12-14-36(15-13-33,43-24-33)27-10-8-26(9-11-27)32(2,3)22-38/h5-11,16,18H,4,12-15,17,19-21,23-24H2,1-3H3
InChIKeyMGXGKFBRNFJJBS-UHFFFAOYSA-N
MW597.73 g/mol
LogP7.64
Rot. Bonds10

About N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide

N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 171474348) has the molecular formula C36H40FN3O4 and a molecular weight of 597.73 g/mol. Its IUPAC name is N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

Compound NameN-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
PubChem CID171474348
Molecular FormulaC36H40FN3O4
Molecular Weight597.73 g/mol
Exact Mass597.30
IUPAC NameN-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCOc1ncc(-c2cccc(N(CC34CCC(c5ccc(C(C)(C)C#N)cc5)(CC3)OC4)C(=O)CC34CC(F)(C3)C4)c2)o1
InChIInChI=1S/C36H40FN3O4/c1-4-42-31-39-18-29(44-31)25-6-5-7-28(16-25)40(30(41)17-34-19-35(37,20-34)21-34)23-33-12-14-36(15-13-33,43-24-33)27-10-8-26(9-11-27)32(2,3)22-38/h5-11,16,18H,4,12-15,17,19-21,23-24H2,1-3H3
InChIKeyMGXGKFBRNFJJBS-UHFFFAOYSA-N
XLogP7.64
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide with MolForge

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Related Compounds

N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
CID 171473914
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
CID 171474463
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]acetamide
CID 171474261
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474276
N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide
CID 166977075
N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171473923
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(5-methoxypyrimidin-2-yl)phenyl]acetamide
CID 171474351
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474136
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[5-(difluoromethoxy)-2-pyridinyl]phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171473978
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 171474146
N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide
CID 171058402
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474151

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?
The IUPAC name of N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide (CID 171474348) is N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide.
What is the SMILES notation for N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?
The canonical SMILES for N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide is CCOc1ncc(-c2cccc(N(CC34CCC(c5ccc(C(C)(C)C#N)cc5)(CC3)OC4)C(=O)CC34CC(F)(C3)C4)c2)o1.
What is the InChIKey of N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?
The InChIKey is MGXGKFBRNFJJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O4/c1-4-42-31-39-18-29(44-31)25-6-5-7-28(16-25)40(30(41)17-34-19-35(37,20-34)21-34)23-33-12-14-36(15-13-33,43-24-33)27-10-8-26(9-11-27)32(2,3)22-38/h5-11,16,18H,4,12-15,17,19-21,23-24H2,1-3H3.
What are the key properties of N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide?
N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 597.73 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-ethoxy-1,3-oxazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 171474348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).