3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide

C36H36F6N4O5S2 — CID 90868118

IUPAC3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide
SMILESCNCc1cc(C(N)=O)ccc1Oc1ccc(SC)c(C(F)(F)F)c1.CSc1ccc(Oc2ccc(C(N)=O)cc2CN(C)C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S.C17H17F3N2O2S/c1-11(25)24(2)10-13-8-12(18(23)26)4-6-16(13)27-14-5-7-17(28-3)15(9-14)19(20,21)22;1-22-9-11-7-10(16(21)23)3-5-14(11)24-12-4-6-15(25-2)13(8-12)17(18,19)20/h4-9H,10H2,1-3H3,(H2,23,26);3-8,22H,9H2,1-2H3,(H2,21,23)
InChIKeyZGBNNQQXWPAIBM-UHFFFAOYSA-N
MW782.83 g/mol
LogP8.33
Rot. Bonds12

About 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide

3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide (PubChem CID 90868118) has the molecular formula C36H36F6N4O5S2 and a molecular weight of 782.83 g/mol. Its IUPAC name is 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound Name3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide
PubChem CID90868118
Molecular FormulaC36H36F6N4O5S2
Molecular Weight782.83 g/mol
Exact Mass782.20
IUPAC Name3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide
SMILESCNCc1cc(C(N)=O)ccc1Oc1ccc(SC)c(C(F)(F)F)c1.CSc1ccc(Oc2ccc(C(N)=O)cc2CN(C)C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O3S.C17H17F3N2O2S/c1-11(25)24(2)10-13-8-12(18(23)26)4-6-16(13)27-14-5-7-17(28-3)15(9-14)19(20,21)22;1-22-9-11-7-10(16(21)23)3-5-14(11)24-12-4-6-15(25-2)13(8-12)17(18,19)20/h4-9H,10H2,1-3H3,(H2,23,26);3-8,22H,9H2,1-2H3,(H2,21,23)
InChIKeyZGBNNQQXWPAIBM-UHFFFAOYSA-N
XLogP8.33
TPSA136.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.83
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 23378651
3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
CID 23378692
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
CID 59143844
N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
CID 23378737
2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
CID 58129642
1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]-N-methylmethanamine
CID 102747370
1-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-N-methylmethanamine
CID 102747358
4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzamide
CID 10269037
2-[4-carbamoyl-2-(trifluoromethyl)phenoxy]butanoic acid
CID 115467582
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
3-fluoro-4-[4-[[methyl(3-methylbutyl)amino]methyl]phenoxy]benzamide
CID 59729908
1-[5-carbamoyl-2-(trifluoromethyl)phenyl]propane-2-sulfonic acid
CID 175256616

Frequently Asked Questions

What is the IUPAC name of 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide (CID 90868118) is 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide is CNCc1cc(C(N)=O)ccc1Oc1ccc(SC)c(C(F)(F)F)c1.CSc1ccc(Oc2ccc(C(N)=O)cc2CN(C)C(C)=O)cc1C(F)(F)F.
What is the InChIKey of 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is ZGBNNQQXWPAIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S.C17H17F3N2O2S/c1-11(25)24(2)10-13-8-12(18(23)26)4-6-16(13)27-14-5-7-17(28-3)15(9-14)19(20,21)22;1-22-9-11-7-10(16(21)23)3-5-14(11)24-12-4-6-15(25-2)13(8-12)17(18,19)20/h4-9H,10H2,1-3H3,(H2,23,26);3-8,22H,9H2,1-2H3,(H2,21,23).
What are the key properties of 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide?
3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 782.83 g/mol, XLogP of 8.33, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[acetyl(methyl)amino]methyl]-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide;3-(methylaminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 90868118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).