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2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide

C27H26FN3O3 — CID 143783912

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(N)=O)c(F)c3)no2)cc1COCC(C)C
InChIInChI=1S/C27H26FN3O3/c1-16(2)14-33-15-20-12-19(9-10-22(20)21-7-5-4-6-17(21)3)27-30-26(31-34-27)18-8-11-23(25(29)32)24(28)13-18/h4-13,16H,14-15H2,1-3H3,(H2,29,32)
InChIKeyROZKZYWOJBOHRQ-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.79
Rot. Bonds8

About 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide

2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 143783912) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID143783912
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(N)=O)c(F)c3)no2)cc1COCC(C)C
InChIInChI=1S/C27H26FN3O3/c1-16(2)14-33-15-20-12-19(9-10-22(20)21-7-5-4-6-17(21)3)27-30-26(31-34-27)18-8-11-23(25(29)32)24(28)13-18/h4-13,16H,14-15H2,1-3H3,(H2,29,32)
InChIKeyROZKZYWOJBOHRQ-UHFFFAOYSA-N
XLogP5.79
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide (CID 143783912) is 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C(N)=O)c(F)c3)no2)cc1COCC(C)C.
What is the InChIKey of 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is ROZKZYWOJBOHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-16(2)14-33-15-20-12-19(9-10-22(20)21-7-5-4-6-17(21)3)27-30-26(31-34-27)18-8-11-23(25(29)32)24(28)13-18/h4-13,16H,14-15H2,1-3H3,(H2,29,32).
What are the key properties of 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 459.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 143783912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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