N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide

C22H21FN6O2 — CID 72543760

IUPACN-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN6O2/c1-3-28(22(30)18-6-4-5-7-19(18)29-24-12-13-25-29)15(2)14-20-26-21(31-27-20)16-8-10-17(23)11-9-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChIKeyZDVFZRUEEUXZRL-HNNXBMFYSA-N
MW420.45 g/mol
LogP3.55
Rot. Bonds7

About N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide

N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide (PubChem CID 72543760) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide
PubChem CID72543760
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC NameN-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN6O2/c1-3-28(22(30)18-6-4-5-7-19(18)29-24-12-13-25-29)15(2)14-20-26-21(31-27-20)16-8-10-17(23)11-9-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChIKeyZDVFZRUEEUXZRL-HNNXBMFYSA-N
XLogP3.55
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide (CID 72543760) is N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide is CCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide?
The InChIKey is ZDVFZRUEEUXZRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-3-28(22(30)18-6-4-5-7-19(18)29-24-12-13-25-29)15(2)14-20-26-21(31-27-20)16-8-10-17(23)11-9-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1.
What are the key properties of N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide?
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide has a molecular weight of 420.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 72543760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).