3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide

C21H20F3N5O4 — CID 24549926

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C21H20F3N5O4/c1-13-2-4-14(5-3-13)20-27-19(33-28-20)9-8-18(30)26-11-10-25-16-7-6-15(21(22,23)24)12-17(16)29(31)32/h2-7,12,25H,8-11H2,1H3,(H,26,30)
InChIKeyZVWXIIWKLLQKSA-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.13
Rot. Bonds9

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 24549926) has the molecular formula C21H20F3N5O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID24549926
Molecular FormulaC21H20F3N5O4
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C21H20F3N5O4/c1-13-2-4-14(5-3-13)20-27-19(33-28-20)9-8-18(30)26-11-10-25-16-7-6-15(21(22,23)24)12-17(16)29(31)32/h2-7,12,25H,8-11H2,1H3,(H,26,30)
InChIKeyZVWXIIWKLLQKSA-UHFFFAOYSA-N
XLogP4.13
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
CID 17420812
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole
CID 31983213
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide (CID 24549926) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide is Cc1ccc(-c2noc(CCC(=O)NCCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is ZVWXIIWKLLQKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4/c1-13-2-4-14(5-3-13)20-27-19(33-28-20)9-8-18(30)26-11-10-25-16-7-6-15(21(22,23)24)12-17(16)29(31)32/h2-7,12,25H,8-11H2,1H3,(H,26,30).
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 463.42 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 24549926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).