N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C23H21ClFN3O4 — CID 162084237

IUPACN-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC23CC(c4nc(COc5ccc(Cl)cc5)no4)(C2)C3)cc1F
InChIInChI=1S/C23H21ClFN3O4/c1-14-2-5-17(8-18(14)25)31-10-20(29)27-23-11-22(12-23,13-23)21-26-19(28-32-21)9-30-16-6-3-15(24)4-7-16/h2-8H,9-13H2,1H3,(H,27,29)
InChIKeyNJIJCQNVKROUSU-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.12
Rot. Bonds8

About N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 162084237) has the molecular formula C23H21ClFN3O4 and a molecular weight of 457.89 g/mol. Its IUPAC name is N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
PubChem CID162084237
Molecular FormulaC23H21ClFN3O4
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC NameN-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC23CC(c4nc(COc5ccc(Cl)cc5)no4)(C2)C3)cc1F
InChIInChI=1S/C23H21ClFN3O4/c1-14-2-5-17(8-18(14)25)31-10-20(29)27-23-11-22(12-23,13-23)21-26-19(28-32-21)9-30-16-6-3-15(24)4-7-16/h2-8H,9-13H2,1H3,(H,27,29)
InChIKeyNJIJCQNVKROUSU-UHFFFAOYSA-N
XLogP4.12
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The IUPAC name of N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 162084237) is N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.
What is the SMILES notation for N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The canonical SMILES for N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC23CC(c4nc(COc5ccc(Cl)cc5)no4)(C2)C3)cc1F.
What is the InChIKey of N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The InChIKey is NJIJCQNVKROUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4/c1-14-2-5-17(8-18(14)25)31-10-20(29)27-23-11-22(12-23,13-23)21-26-19(28-32-21)9-30-16-6-3-15(24)4-7-16/h2-8H,9-13H2,1H3,(H,27,29).
What are the key properties of N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 457.89 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 162084237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).