N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride

C18H20ClF3N2O2S — CID 120604978

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride
SMILESCSc1ccc(OC(C)C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C18H19F3N2O2S.ClH/c1-11(25-15-3-5-16(26-2)6-4-15)17(24)23-14-8-12(10-22)7-13(9-14)18(19,20)21;/h3-9,11H,10,22H2,1-2H3,(H,23,24);1H
InChIKeyHIXDSWUYEYHYNJ-UHFFFAOYSA-N
MW420.88 g/mol
LogP4.71
Rot. Bonds6

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride (PubChem CID 120604978) has the molecular formula C18H20ClF3N2O2S and a molecular weight of 420.88 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride
PubChem CID120604978
Molecular FormulaC18H20ClF3N2O2S
Molecular Weight420.88 g/mol
Exact Mass420.09
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride
SMILESCSc1ccc(OC(C)C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C18H19F3N2O2S.ClH/c1-11(25-15-3-5-16(26-2)6-4-15)17(24)23-14-8-12(10-22)7-13(9-14)18(19,20)21;/h3-9,11H,10,22H2,1-2H3,(H,23,24);1H
InChIKeyHIXDSWUYEYHYNJ-UHFFFAOYSA-N
XLogP4.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride 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

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 120605538
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride
CID 120604922
(2R)-N-(4-fluorophenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 7893786
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-cycloheptyloxypropanamide
CID 120604549
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 120604625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965
(2R)-N-(4-methoxyphenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 25435383
2-(3-ethylphenoxy)-N-(4-methylsulfanylphenyl)propanamide
CID 53267152
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-ethoxyphenoxy)acetamide;hydrochloride
CID 120605110
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-propan-2-yloxyphenyl)acetamide
CID 120605307
(2R)-N-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 7893717
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride (CID 120604978) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride is CSc1ccc(OC(C)C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc1.Cl.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride?
The InChIKey is HIXDSWUYEYHYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S.ClH/c1-11(25-15-3-5-16(26-2)6-4-15)17(24)23-14-8-12(10-22)7-13(9-14)18(19,20)21;/h3-9,11H,10,22H2,1-2H3,(H,23,24);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride has a molecular weight of 420.88 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methylsulfanylphenoxy)propanamide;hydrochloride is sourced from PubChem (CID 120604978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).