N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide

C20H22ClF3N2O2 — CID 129087176

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide
SMILESCc1cccc(OCCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N2O2/c1-13-6-4-7-17(28-11-5-10-26(2)3)18(13)19(27)25-14-8-9-16(21)15(12-14)20(22,23)24/h4,6-9,12H,5,10-11H2,1-3H3,(H,25,27)
InChIKeyFLENCTUBAJWRBJ-UHFFFAOYSA-N
MW414.86 g/mol
LogP5.25
Rot. Bonds7

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide (PubChem CID 129087176) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide
PubChem CID129087176
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide
SMILESCc1cccc(OCCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N2O2/c1-13-6-4-7-17(28-11-5-10-26(2)3)18(13)19(27)25-14-8-9-16(21)15(12-14)20(22,23)24/h4,6-9,12H,5,10-11H2,1-3H3,(H,25,27)
InChIKeyFLENCTUBAJWRBJ-UHFFFAOYSA-N
XLogP5.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopentyloxy-6-[2-(dimethylamino)ethoxy]benzamide
CID 53246219
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide;2-ethoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 161187250
2-[3-(dimethylamino)propyl]-6-ethoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 154678647
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
CID 67981550
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 17168215
N-(4-chloro-3-methylphenyl)-2-[2-(diethylamino)ethoxy]-6-methylbenzamide;N-(4-chloro-3-methylphenyl)-2-[3-(dimethylamino)propoxy]-6-methylbenzamide;N-(4-chloro-3-methylphenyl)-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide;2-[2-(dimethylamino)ethoxy]-6-ethoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]benzamide
CID 157101806
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dimethylphenoxy)butanamide
CID 92672729
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)butanamide
CID 43886287
4-chloro-N-[cyclobutylidene-[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(trifluoromethyl)aniline
CID 155072703
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110863765

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide (CID 129087176) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide is Cc1cccc(OCCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide?
The InChIKey is FLENCTUBAJWRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2/c1-13-6-4-7-17(28-11-5-10-26(2)3)18(13)19(27)25-14-8-9-16(21)15(12-14)20(22,23)24/h4,6-9,12H,5,10-11H2,1-3H3,(H,25,27).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide has a molecular weight of 414.86 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(dimethylamino)propoxy]-6-methylbenzamide is sourced from PubChem (CID 129087176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).