methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate

C20H18F3N3O6 — CID 27773093

IUPACmethyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18F3N3O6/c1-3-6-25(10-16(27)24-15-5-4-14(21)17(22)18(15)23)19(28)11-7-12(20(29)32-2)9-13(8-11)26(30)31/h4-5,7-9H,3,6,10H2,1-2H3,(H,24,27)
InChIKeySGRQVEQSAIBBGB-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.29
Rot. Bonds8

About methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate

methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate (PubChem CID 27773093) has the molecular formula C20H18F3N3O6 and a molecular weight of 453.37 g/mol. Its IUPAC name is methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
PubChem CID27773093
Molecular FormulaC20H18F3N3O6
Molecular Weight453.37 g/mol
Exact Mass453.11
IUPAC Namemethyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18F3N3O6/c1-3-6-25(10-16(27)24-15-5-4-14(21)17(22)18(15)23)19(28)11-7-12(20(29)32-2)9-13(8-11)26(30)31/h4-5,7-9H,3,6,10H2,1-2H3,(H,24,27)
InChIKeySGRQVEQSAIBBGB-UHFFFAOYSA-N
XLogP3.29
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 46554944
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
CID 38681937
2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 51143517
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
3-chloro-4,5-dimethoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 26730465
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773146
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 27773087
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate (CID 27773093) is methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate?
The InChIKey is SGRQVEQSAIBBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O6/c1-3-6-25(10-16(27)24-15-5-4-14(21)17(22)18(15)23)19(28)11-7-12(20(29)32-2)9-13(8-11)26(30)31/h4-5,7-9H,3,6,10H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate?
methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate has a molecular weight of 453.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate is sourced from PubChem (CID 27773093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).