[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C24H26FN3O5 — CID 55942342

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCc2nc(-c3ccc(C)c(F)c3)no2)C(C)C)cc1
InChIInChI=1S/C24H26FN3O5/c1-5-31-18-10-8-16(9-11-18)23(29)27-21(14(2)3)24(30)32-13-20-26-22(28-33-20)17-7-6-15(4)19(25)12-17/h6-12,14,21H,5,13H2,1-4H3,(H,27,29)/t21-/m0/s1
InChIKeyFUDLBQNBYFOGKL-NRFANRHFSA-N
MW455.49 g/mol
LogP4.08
Rot. Bonds9

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55942342) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55942342
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCc2nc(-c3ccc(C)c(F)c3)no2)C(C)C)cc1
InChIInChI=1S/C24H26FN3O5/c1-5-31-18-10-8-16(9-11-18)23(29)27-21(14(2)3)24(30)32-13-20-26-22(28-33-20)17-7-6-15(4)19(25)12-17/h6-12,14,21H,5,13H2,1-4H3,(H,27,29)/t21-/m0/s1
InChIKeyFUDLBQNBYFOGKL-NRFANRHFSA-N
XLogP4.08
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55937071
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848789
3-(3-fluoro-4-methylphenyl)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-1,2,4-oxadiazole
CID 51333661
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925735
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 46511581
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55960120
3-ethoxy-4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 55510174
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55942342) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OCc2nc(-c3ccc(C)c(F)c3)no2)C(C)C)cc1.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is FUDLBQNBYFOGKL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-5-31-18-10-8-16(9-11-18)23(29)27-21(14(2)3)24(30)32-13-20-26-22(28-33-20)17-7-6-15(4)19(25)12-17/h6-12,14,21H,5,13H2,1-4H3,(H,27,29)/t21-/m0/s1.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 455.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55942342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).