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

C35H42FN5O2 — CID 171474136

IUPACN-[[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
SMILESCC(C)(C)c1noc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cccc(-c5cnc(C6CC6)nc5)c4)(CC2)CC3)n1
InChIInChI=1S/C35H42FN5O2/c1-31(2,3)29-39-30(43-40-29)34-12-9-32(10-13-34,11-14-34)22-41(27(42)16-33-19-35(36,20-33)21-33)26-6-4-5-24(15-26)25-17-37-28(38-18-25)23-7-8-23/h4-6,15,17-18,23H,7-14,16,19-22H2,1-3H3
InChIKeyKETRXUIIUUSNJY-UHFFFAOYSA-N
MW583.75 g/mol
LogP7.61
Rot. Bonds8

About 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

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 (PubChem CID 171474136) has the molecular formula C35H42FN5O2 and a molecular weight of 583.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID171474136
Molecular FormulaC35H42FN5O2
Molecular Weight583.75 g/mol
Exact Mass583.33
IUPAC NameN-[[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
SMILESCC(C)(C)c1noc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cccc(-c5cnc(C6CC6)nc5)c4)(CC2)CC3)n1
InChIInChI=1S/C35H42FN5O2/c1-31(2,3)29-39-30(43-40-29)34-12-9-32(10-13-34,11-14-34)22-41(27(42)16-33-19-35(36,20-33)21-33)26-6-4-5-24(15-26)25-17-37-28(38-18-25)23-7-8-23/h4-6,15,17-18,23H,7-14,16,19-22H2,1-3H3
InChIKeyKETRXUIIUUSNJY-UHFFFAOYSA-N
XLogP7.61
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1noc(C23CCC(CN(C(=O)CC45CC(F)(C4)C5)c4cccc(-c5cnc(C6CC6)nc5)c4)(CC2)CC3)n1.
What is the InChIKey of 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?
The InChIKey is KETRXUIIUUSNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O2/c1-31(2,3)29-39-30(43-40-29)34-12-9-32(10-13-34,11-14-34)22-41(27(42)16-33-19-35(36,20-33)21-33)26-6-4-5-24(15-26)25-17-37-28(38-18-25)23-7-8-23/h4-6,15,17-18,23H,7-14,16,19-22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 583.75 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171474136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).