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

C22H20F2N6O2 — CID 72699949

IUPACN-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H20F2N6O2/c1-3-29(22(31)18-13-17(24)8-9-19(18)30-25-10-11-26-30)14(2)12-20-27-21(32-28-20)15-4-6-16(23)7-5-15/h4-11,13-14H,3,12H2,1-2H3/t14-/m0/s1
InChIKeyVENYONTWRDJMIS-AWEZNQCLSA-N
MW438.44 g/mol
LogP3.69
Rot. Bonds7

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

N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide (PubChem CID 72699949) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-ethyl-5-fluoro-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-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide
PubChem CID72699949
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC NameN-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H20F2N6O2/c1-3-29(22(31)18-13-17(24)8-9-19(18)30-25-10-11-26-30)14(2)12-20-27-21(32-28-20)15-4-6-16(23)7-5-15/h4-11,13-14H,3,12H2,1-2H3/t14-/m0/s1
InChIKeyVENYONTWRDJMIS-AWEZNQCLSA-N
XLogP3.69
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-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-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide (CID 72699949) is N-ethyl-5-fluoro-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-5-fluoro-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-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide?
The InChIKey is VENYONTWRDJMIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-3-29(22(31)18-13-17(24)8-9-19(18)30-25-10-11-26-30)14(2)12-20-27-21(32-28-20)15-4-6-16(23)7-5-15/h4-11,13-14H,3,12H2,1-2H3/t14-/m0/s1.
What are the key properties of N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-(triazol-2-yl)benzamide?
N-ethyl-5-fluoro-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 438.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-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 72699949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).