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

C31H42FN3O4 — CID 154684047

IUPACN-[[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
SMILESCC(C)(O)COc1cccc(N(CC23CCC(c4noc(C(C)(C)C)n4)(CC2)CC3)C(=O)C23CC(F)(C2)C3)c1
InChIInChI=1S/C31H42FN3O4/c1-26(2,3)24-33-23(34-39-24)29-12-9-28(10-13-29,11-14-29)19-35(25(36)30-16-31(32,17-30)18-30)21-7-6-8-22(15-21)38-20-27(4,5)37/h6-8,15,37H,9-14,16-20H2,1-5H3
InChIKeyJAOXHPCIDRYJSJ-UHFFFAOYSA-N
MW539.69 g/mol
LogP6.03
Rot. Bonds8

About 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

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 (PubChem CID 154684047) has the molecular formula C31H42FN3O4 and a molecular weight of 539.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID154684047
Molecular FormulaC31H42FN3O4
Molecular Weight539.69 g/mol
Exact Mass539.32
IUPAC NameN-[[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
SMILESCC(C)(O)COc1cccc(N(CC23CCC(c4noc(C(C)(C)C)n4)(CC2)CC3)C(=O)C23CC(F)(C2)C3)c1
InChIInChI=1S/C31H42FN3O4/c1-26(2,3)24-33-23(34-39-24)29-12-9-28(10-13-29,11-14-29)19-35(25(36)30-16-31(32,17-30)18-30)21-7-6-8-22(15-21)38-20-27(4,5)37/h6-8,15,37H,9-14,16-20H2,1-5H3
InChIKeyJAOXHPCIDRYJSJ-UHFFFAOYSA-N
XLogP6.03
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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]-3-fluoro-N-[3-(2-hydroxy-2-methylpropoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)COc1cccc(N(CC23CCC(c4noc(C(C)(C)C)n4)(CC2)CC3)C(=O)C23CC(F)(C2)C3)c1.
What is the InChIKey of 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?
The InChIKey is JAOXHPCIDRYJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O4/c1-26(2,3)24-33-23(34-39-24)29-12-9-28(10-13-29,11-14-29)19-35(25(36)30-16-31(32,17-30)18-30)21-7-6-8-22(15-21)38-20-27(4,5)37/h6-8,15,37H,9-14,16-20H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 539.69 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-fluoro-N-[3-(2-hydroxy-2-methylpropoxy)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154684047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).