[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C22H22F3N3O6 — CID 51589551

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C22H22F3N3O6/c1-12(2)19(27-20(30)14-6-4-13(3)5-7-14)21(31)34-11-18(29)26-16-9-8-15(22(23,24)25)10-17(16)28(32)33/h4-10,12,19H,11H2,1-3H3,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyNVLGMEIUPVCOGU-IBGZPJMESA-N
MW481.43 g/mol
LogP3.86
Rot. Bonds8

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 51589551) has the molecular formula C22H22F3N3O6 and a molecular weight of 481.43 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID51589551
Molecular FormulaC22H22F3N3O6
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C22H22F3N3O6/c1-12(2)19(27-20(30)14-6-4-13(3)5-7-14)21(31)34-11-18(29)26-16-9-8-15(22(23,24)25)10-17(16)28(32)33/h4-10,12,19H,11H2,1-3H3,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyNVLGMEIUPVCOGU-IBGZPJMESA-N
XLogP3.86
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4681208
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3957200
4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 55349547
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573306
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305619

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 51589551) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(C)C)cc1.
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is NVLGMEIUPVCOGU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22F3N3O6/c1-12(2)19(27-20(30)14-6-4-13(3)5-7-14)21(31)34-11-18(29)26-16-9-8-15(22(23,24)25)10-17(16)28(32)33/h4-10,12,19H,11H2,1-3H3,(H,26,29)(H,27,30)/t19-/m0/s1.
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 481.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 51589551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).