5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C40H43F6N3O5S — CID 91486477

IUPAC5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOc1ccc(CC(C)C(N)=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.COc1ccc(CC(C)SC)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3.C20H22F3NO2S/c1-12(18(24)26)9-14-5-8-17(28-2)16(10-14)19(27)25-11-13-3-6-15(7-4-13)20(21,22)23;1-13(27-3)10-15-6-9-18(26-2)17(11-15)19(25)24-12-14-4-7-16(8-5-14)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H2,24,26)(H,25,27);4-9,11,13H,10,12H2,1-3H3,(H,24,25)
InChIKeyFBRGYQXADCSMID-UHFFFAOYSA-N
MW791.85 g/mol
LogP8.25
Rot. Bonds14

About 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 91486477) has the molecular formula C40H43F6N3O5S and a molecular weight of 791.85 g/mol. Its IUPAC name is 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID91486477
Molecular FormulaC40H43F6N3O5S
Molecular Weight791.85 g/mol
Exact Mass791.28
IUPAC Name5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOc1ccc(CC(C)C(N)=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.COc1ccc(CC(C)SC)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3.C20H22F3NO2S/c1-12(18(24)26)9-14-5-8-17(28-2)16(10-14)19(27)25-11-13-3-6-15(7-4-13)20(21,22)23;1-13(27-3)10-15-6-9-18(26-2)17(11-15)19(25)24-12-14-4-7-16(8-5-14)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H2,24,26)(H,25,27);4-9,11,13H,10,12H2,1-3H3,(H,24,25)
InChIKeyFBRGYQXADCSMID-UHFFFAOYSA-N
XLogP8.25
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.85
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide with MolForge

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Related Compounds

methyl 3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2,2-dimethylpropanoate
CID 18678023
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate
CID 20777435
ethyl 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]acetate
CID 139985258
(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58031797
ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 10972172
2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 85065177
2-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759
3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
CID 20777373
sodium 5-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-4-oxo-1,3-thiazol-2-olate
CID 23710452
5-chloro-2-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 71822169
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 91486477) is 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is COc1ccc(CC(C)C(N)=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.COc1ccc(CC(C)SC)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is FBRGYQXADCSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C20H22F3NO2S/c1-12(18(24)26)9-14-5-8-17(28-2)16(10-14)19(27)25-11-13-3-6-15(7-4-13)20(21,22)23;1-13(27-3)10-15-6-9-18(26-2)17(11-15)19(25)24-12-14-4-7-16(8-5-14)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H2,24,26)(H,25,27);4-9,11,13H,10,12H2,1-3H3,(H,24,25).
What are the key properties of 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 791.85 g/mol, XLogP of 8.25, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-methyl-3-oxopropyl)-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;2-methoxy-5-(2-methylsulfanylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 91486477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).