methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate

C16H18F3N3O7 — CID 56580563

IUPACmethyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18F3N3O7/c1-28-14(24)8-21(9-15(25)29-2)13(23)5-6-20-11-4-3-10(16(17,18)19)7-12(11)22(26)27/h3-4,7,20H,5-6,8-9H2,1-2H3
InChIKeyRINSFWKSVQNNRH-UHFFFAOYSA-N
MW421.33 g/mol
LogP1.59
Rot. Bonds9

About methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate

methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate (PubChem CID 56580563) has the molecular formula C16H18F3N3O7 and a molecular weight of 421.33 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
PubChem CID56580563
Molecular FormulaC16H18F3N3O7
Molecular Weight421.33 g/mol
Exact Mass421.11
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18F3N3O7/c1-28-14(24)8-21(9-15(25)29-2)13(23)5-6-20-11-4-3-10(16(17,18)19)7-12(11)22(26)27/h3-4,7,20H,5-6,8-9H2,1-2H3
InChIKeyRINSFWKSVQNNRH-UHFFFAOYSA-N
XLogP1.59
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
CID 119194560
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119654510
dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate
CID 55405642
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
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
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 25409026
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46477655
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate (CID 56580563) is methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate?
The InChIKey is RINSFWKSVQNNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O7/c1-28-14(24)8-21(9-15(25)29-2)13(23)5-6-20-11-4-3-10(16(17,18)19)7-12(11)22(26)27/h3-4,7,20H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate?
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate has a molecular weight of 421.33 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate is sourced from PubChem (CID 56580563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).