lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate

C18H17F3LiNO3 — CID 174428956

IUPAClithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)NOC(=O)c1ccccc1.[H-].[Li+]
InChIInChI=1S/C18H16F3NO3.Li.H/c1-12(11-13-7-9-15(10-8-13)18(19,20)21)16(23)22-25-17(24)14-5-3-2-4-6-14;;/h2-10,12H,11H2,1H3,(H,22,23);;/q;+1;-1
InChIKeyYMHKAIIBNUWQER-UHFFFAOYSA-N
MW359.27 g/mol
LogP0.89
Rot. Bonds4

About lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate

lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate (PubChem CID 174428956) has the molecular formula C18H17F3LiNO3 and a molecular weight of 359.27 g/mol. Its IUPAC name is lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate.

Molecular Properties

Compound Namelithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate
PubChem CID174428956
Molecular FormulaC18H17F3LiNO3
Molecular Weight359.27 g/mol
Exact Mass359.13
IUPAC Namelithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)NOC(=O)c1ccccc1.[H-].[Li+]
InChIInChI=1S/C18H16F3NO3.Li.H/c1-12(11-13-7-9-15(10-8-13)18(19,20)21)16(23)22-25-17(24)14-5-3-2-4-6-14;;/h2-10,12H,11H2,1H3,(H,22,23);;/q;+1;-1
InChIKeyYMHKAIIBNUWQER-UHFFFAOYSA-N
XLogP0.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] 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

2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
N-(3-aminobutyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119495884
N-(2-amino-2-phenylethyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119527909
2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride
CID 129318792
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
N-(3-hydroxy-4-methylpentyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111461371
N-[1-dimethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 100927098
3,3-difluoro-1-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid
CID 155956636
5-[[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246079
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
N-[2-(ethylaminomethyl)phenyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119439213

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate?
The IUPAC name of lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate (CID 174428956) is lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate.
What is the SMILES notation for lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate?
The canonical SMILES for lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate is CC(Cc1ccc(C(F)(F)F)cc1)C(=O)NOC(=O)c1ccccc1.[H-].[Li+].
What is the InChIKey of lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate?
The InChIKey is YMHKAIIBNUWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3.Li.H/c1-12(11-13-7-9-15(10-8-13)18(19,20)21)16(23)22-25-17(24)14-5-3-2-4-6-14;;/h2-10,12H,11H2,1H3,(H,22,23);;/q;+1;-1.
What are the key properties of lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate?
lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate has a molecular weight of 359.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino] benzoate is sourced from PubChem (CID 174428956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).