[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate

C18H17F3N2O4 — CID 41461937

IUPAC[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCc2ccccc2OC(F)(F)F)c1N
InChIInChI=1S/C18H17F3N2O4/c1-11-5-4-7-13(16(11)22)17(25)26-10-15(24)23-9-12-6-2-3-8-14(12)27-18(19,20)21/h2-8H,9-10,22H2,1H3,(H,23,24)
InChIKeyOYQFWRRHSZAZGZ-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.95
Rot. Bonds6

About [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate

[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate (PubChem CID 41461937) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate
PubChem CID41461937
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCc2ccccc2OC(F)(F)F)c1N
InChIInChI=1S/C18H17F3N2O4/c1-11-5-4-7-13(16(11)22)17(25)26-10-15(24)23-9-12-6-2-3-8-14(12)27-18(19,20)21/h2-8H,9-10,22H2,1H3,(H,23,24)
InChIKeyOYQFWRRHSZAZGZ-UHFFFAOYSA-N
XLogP2.95
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate 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

[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 5-chloro-2-methoxybenzoate
CID 55465016
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18201736
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55489042
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 36893386
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 51616264
2-(ethylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703728
1-(2-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60699442
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 38512223
3-acetamido-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 9451822

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate?
The IUPAC name of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate (CID 41461937) is [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate?
The canonical SMILES for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NCc2ccccc2OC(F)(F)F)c1N.
What is the InChIKey of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate?
The InChIKey is OYQFWRRHSZAZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-11-5-4-7-13(16(11)22)17(25)26-10-15(24)23-9-12-6-2-3-8-14(12)27-18(19,20)21/h2-8H,9-10,22H2,1H3,(H,23,24).
What are the key properties of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate?
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate has a molecular weight of 382.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 41461937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).