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

C23H23FN6O2 — CID 72699854

IUPACN-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H23FN6O2/c1-4-29(23(31)19-13-15(2)5-10-20(19)30-25-11-12-26-30)16(3)14-21-27-22(32-28-21)17-6-8-18(24)9-7-17/h5-13,16H,4,14H2,1-3H3/t16-/m0/s1
InChIKeyIWNMAIDPCKYHEC-INIZCTEOSA-N
MW434.48 g/mol
LogP3.86
Rot. Bonds7

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

N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 72699854) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-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]-5-methyl-2-(triazol-2-yl)benzamide
PubChem CID72699854
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC NameN-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H23FN6O2/c1-4-29(23(31)19-13-15(2)5-10-20(19)30-25-11-12-26-30)16(3)14-21-27-22(32-28-21)17-6-8-18(24)9-7-17/h5-13,16H,4,14H2,1-3H3/t16-/m0/s1
InChIKeyIWNMAIDPCKYHEC-INIZCTEOSA-N
XLogP3.86
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.86
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]-5-methyl-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]-5-methyl-2-(triazol-2-yl)benzamide (CID 72699854) is N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-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]-5-methyl-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]-5-methyl-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cc(C)ccc1-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]-5-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is IWNMAIDPCKYHEC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-4-29(23(31)19-13-15(2)5-10-20(19)30-25-11-12-26-30)16(3)14-21-27-22(32-28-21)17-6-8-18(24)9-7-17/h5-13,16H,4,14H2,1-3H3/t16-/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]-5-methyl-2-(triazol-2-yl)benzamide?
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 434.48 g/mol, XLogP of 3.86, 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]-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 72699854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).