N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride

C17H20Cl2F3N3OS — CID 120605616

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
SMILESCl.Cl.NCc1cc(NC(=O)CCSCc2ccccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3OS.2ClH/c18-17(19,20)13-7-12(10-21)8-15(9-13)23-16(24)4-6-25-11-14-3-1-2-5-22-14;;/h1-3,5,7-9H,4,6,10-11,21H2,(H,23,24);2*1H
InChIKeySOARQUBKHLOVOJ-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.66
Rot. Bonds7

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride (PubChem CID 120605616) has the molecular formula C17H20Cl2F3N3OS and a molecular weight of 442.33 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
PubChem CID120605616
Molecular FormulaC17H20Cl2F3N3OS
Molecular Weight442.33 g/mol
Exact Mass441.07
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
SMILESCl.Cl.NCc1cc(NC(=O)CCSCc2ccccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3OS.2ClH/c18-17(19,20)13-7-12(10-21)8-15(9-13)23-16(24)4-6-25-11-14-3-1-2-5-22-14;;/h1-3,5,7-9H,4,6,10-11,21H2,(H,23,24);2*1H
InChIKeySOARQUBKHLOVOJ-UHFFFAOYSA-N
XLogP4.66
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide
CID 120605051
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
CID 120604640
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119408369
N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 120605296
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 120604898
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
CID 120604853
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-ethoxyphenoxy)acetamide;hydrochloride
CID 120605110
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 120605363

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride (CID 120605616) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride is Cl.Cl.NCc1cc(NC(=O)CCSCc2ccccn2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
The InChIKey is SOARQUBKHLOVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS.2ClH/c18-17(19,20)13-7-12(10-21)8-15(9-13)23-16(24)4-6-25-11-14-3-1-2-5-22-14;;/h1-3,5,7-9H,4,6,10-11,21H2,(H,23,24);2*1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride has a molecular weight of 442.33 g/mol, XLogP of 4.66, 7 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]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride is sourced from PubChem (CID 120605616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).