N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide

C21H24F4N4O2 — CID 55809066

IUPACN-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide
SMILESCN(CCCNC(=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1)CC(F)(F)F
InChIInChI=1S/C21H24F4N4O2/c1-29(14-21(23,24)25)12-4-11-26-20(31)28-17-9-7-15(8-10-17)19(30)27-13-16-5-2-3-6-18(16)22/h2-3,5-10H,4,11-14H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyHGASETJWMGLYHO-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.76
Rot. Bonds9

About N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide

N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide (PubChem CID 55809066) has the molecular formula C21H24F4N4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide
PubChem CID55809066
Molecular FormulaC21H24F4N4O2
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC NameN-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide
SMILESCN(CCCNC(=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1)CC(F)(F)F
InChIInChI=1S/C21H24F4N4O2/c1-29(14-21(23,24)25)12-4-11-26-20(31)28-17-9-7-15(8-10-17)19(30)27-13-16-5-2-3-6-18(16)22/h2-3,5-10H,4,11-14H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyHGASETJWMGLYHO-UHFFFAOYSA-N
XLogP3.76
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034682
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
1-N-[(2-fluorophenyl)methyl]-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109047183
1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034718
4-[(2-fluorophenyl)methylamino]-N-(3-hydroxypropyl)benzamide
CID 111601526
4-N-[(2-fluorophenyl)methyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045263
N,N,4-trimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide
CID 51116577
N-[3-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55720127
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoylamino]-N-[(2-fluorophenyl)methyl]benzamide
CID 55769855
N-[(2-fluorophenyl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]benzamide
CID 55793795
2-N-[3-(dimethylamino)propyl]-4-N-[(2-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109084012
4-N-[(2-fluorophenyl)methyl]-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109047171

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide (CID 55809066) is N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide is CN(CCCNC(=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1)CC(F)(F)F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide?
The InChIKey is HGASETJWMGLYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c1-29(14-21(23,24)25)12-4-11-26-20(31)28-17-9-7-15(8-10-17)19(30)27-13-16-5-2-3-6-18(16)22/h2-3,5-10H,4,11-14H2,1H3,(H,27,30)(H2,26,28,31).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide?
N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide has a molecular weight of 440.44 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide is sourced from PubChem (CID 55809066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).