3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride

C19H21ClF3N3O2 — CID 91645432

IUPAC3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCNCc1ccc(CNC(=O)c2cc(NC(C)=O)cc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C19H20F3N3O2.ClH/c1-12(26)25-17-8-15(7-16(9-17)19(20,21)22)18(27)24-11-14-5-3-13(4-6-14)10-23-2;/h3-9,23H,10-11H2,1-2H3,(H,24,27)(H,25,26);1H
InChIKeyCLEDVNWZPOBLDY-UHFFFAOYSA-N
MW415.84 g/mol
LogP3.73
Rot. Bonds6

About 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride

3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 91645432) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID91645432
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCNCc1ccc(CNC(=O)c2cc(NC(C)=O)cc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C19H20F3N3O2.ClH/c1-12(26)25-17-8-15(7-16(9-17)19(20,21)22)18(27)24-11-14-5-3-13(4-6-14)10-23-2;/h3-9,23H,10-11H2,1-2H3,(H,24,27)(H,25,26);1H
InChIKeyCLEDVNWZPOBLDY-UHFFFAOYSA-N
XLogP3.73
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride (CID 91645432) is 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride is CNCc1ccc(CNC(=O)c2cc(NC(C)=O)cc(C(F)(F)F)c2)cc1.Cl.
What is the InChIKey of 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is CLEDVNWZPOBLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2.ClH/c1-12(26)25-17-8-15(7-16(9-17)19(20,21)22)18(27)24-11-14-5-3-13(4-6-14)10-23-2;/h3-9,23H,10-11H2,1-2H3,(H,24,27)(H,25,26);1H.
What are the key properties of 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride?
3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 415.84 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 91645432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).