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

C33H40FN5O3 — CID 171474351

IUPACN-[[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
SMILESCOc1cnc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)nc1
InChIInChI=1S/C33H40FN5O3/c1-29(2,3)28-37-27(38-42-28)32-11-8-30(9-12-32,10-13-32)21-39(25(40)15-31-18-33(34,19-31)20-31)23-7-5-6-22(14-23)26-35-16-24(41-4)17-36-26/h5-7,14,16-17H,8-13,15,18-21H2,1-4H3
InChIKeyZEGKWPPWZXVVPJ-UHFFFAOYSA-N
MW573.71 g/mol
LogP6.74
Rot. Bonds8

About 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

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 (PubChem CID 171474351) has the molecular formula C33H40FN5O3 and a molecular weight of 573.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID171474351
Molecular FormulaC33H40FN5O3
Molecular Weight573.71 g/mol
Exact Mass573.31
IUPAC NameN-[[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
SMILESCOc1cnc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)nc1
InChIInChI=1S/C33H40FN5O3/c1-29(2,3)28-37-27(38-42-28)32-11-8-30(9-12-32,10-13-32)21-39(25(40)15-31-18-33(34,19-31)20-31)23-7-5-6-22(14-23)26-35-16-24(41-4)17-36-26/h5-7,14,16-17H,8-13,15,18-21H2,1-4H3
InChIKeyZEGKWPPWZXVVPJ-UHFFFAOYSA-N
XLogP6.74
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(5-ethylpyrimidin-2-yl)-2-pyridinyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474092
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(4-methoxyphenyl)phenyl]-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171474309
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-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(isocyanomethoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 163883187
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-hydroxy-2-methylpropoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154684047
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-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-pyridinyl]acetamide
CID 171474121
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171473909
N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 159353051
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-cyclopropyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474166
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171473962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)CC34CC(F)(C3)C4)c2)nc1.
What is the InChIKey of 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?
The InChIKey is ZEGKWPPWZXVVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O3/c1-29(2,3)28-37-27(38-42-28)32-11-8-30(9-12-32,10-13-32)21-39(25(40)15-31-18-33(34,19-31)20-31)23-7-5-6-22(14-23)26-35-16-24(41-4)17-36-26/h5-7,14,16-17H,8-13,15,18-21H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 573.71 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171474351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).