amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate

C18H17F3N2O3 — CID 174513476

IUPACamino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate
SMILESCCC(=O)c1ccc(NCc2ccccc2C(F)(F)F)cc1C(=O)ON
InChIInChI=1S/C18H17F3N2O3/c1-2-16(24)13-8-7-12(9-14(13)17(25)26-22)23-10-11-5-3-4-6-15(11)18(19,20)21/h3-9,23H,2,10,22H2,1H3
InChIKeyBUSKNUSIYAKBIO-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.94
Rot. Bonds6

About amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate

amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate (PubChem CID 174513476) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate.

Molecular Properties

Compound Nameamino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate
PubChem CID174513476
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Nameamino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate
SMILESCCC(=O)c1ccc(NCc2ccccc2C(F)(F)F)cc1C(=O)ON
InChIInChI=1S/C18H17F3N2O3/c1-2-16(24)13-8-7-12(9-14(13)17(25)26-22)23-10-11-5-3-4-6-15(11)18(19,20)21/h3-9,23H,2,10,22H2,1H3
InChIKeyBUSKNUSIYAKBIO-UHFFFAOYSA-N
XLogP3.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]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

3-[[2-(trifluoromethyl)phenyl]methylamino]benzamide
CID 28650471
2-methyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 62881302
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
3-amino-2,2-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119705501
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridazine-3-carboxamide
CID 79109187
2-amino-2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 62880973
(2S)-2-amino-3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 62879432
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704

Frequently Asked Questions

What is the IUPAC name of amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate?
The IUPAC name of amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate (CID 174513476) is amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate.
What is the SMILES notation for amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate?
The canonical SMILES for amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate is CCC(=O)c1ccc(NCc2ccccc2C(F)(F)F)cc1C(=O)ON.
What is the InChIKey of amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate?
The InChIKey is BUSKNUSIYAKBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-2-16(24)13-8-7-12(9-14(13)17(25)26-22)23-10-11-5-3-4-6-15(11)18(19,20)21/h3-9,23H,2,10,22H2,1H3.
What are the key properties of amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate?
amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate has a molecular weight of 366.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-propanoyl-5-[[2-(trifluoromethyl)phenyl]methylamino]benzoate is sourced from PubChem (CID 174513476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).