3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide

C20H20ClF3N2O4 — CID 30806369

IUPAC3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClF3N2O4/c1-26(19(28)14-8-15(21)17(30-3)16(9-14)29-2)10-12-4-6-13(7-5-12)18(27)25-11-20(22,23)24/h4-9H,10-11H2,1-3H3,(H,25,27)
InChIKeyGYKJUJRHLCOBCH-UHFFFAOYSA-N
MW444.84 g/mol
LogP3.92
Rot. Bonds7

About 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide

3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide (PubChem CID 30806369) has the molecular formula C20H20ClF3N2O4 and a molecular weight of 444.84 g/mol. Its IUPAC name is 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
PubChem CID30806369
Molecular FormulaC20H20ClF3N2O4
Molecular Weight444.84 g/mol
Exact Mass444.11
IUPAC Name3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClF3N2O4/c1-26(19(28)14-8-15(21)17(30-3)16(9-14)29-2)10-12-4-6-13(7-5-12)18(27)25-11-20(22,23)24/h4-9H,10-11H2,1-3H3,(H,25,27)
InChIKeyGYKJUJRHLCOBCH-UHFFFAOYSA-N
XLogP3.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(4-ethylphenyl)methyl]-4,5-dimethoxy-N-methylbenzamide
CID 34889742
3-chloro-4,5-dimethoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 18110375
3-chloro-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 112792591
3-chloro-4-ethoxy-5-methoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 26619232
3-chloro-4,5-dimethoxy-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 55549890
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 55344331
3-fluoro-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide
CID 39997798
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 18168727
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4,5-dimethoxy-N-methylbenzamide
CID 18111968
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362
N,1-dimethyl-2-oxo-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]pyridine-4-carboxamide
CID 38456683

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide (CID 30806369) is 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide is COc1cc(C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc(Cl)c1OC.
What is the InChIKey of 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide?
The InChIKey is GYKJUJRHLCOBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4/c1-26(19(28)14-8-15(21)17(30-3)16(9-14)29-2)10-12-4-6-13(7-5-12)18(27)25-11-20(22,23)24/h4-9H,10-11H2,1-3H3,(H,25,27).
What are the key properties of 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide?
3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide has a molecular weight of 444.84 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-dimethoxy-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 30806369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).