3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide

C24H21F3N2O2S — CID 134803176

IUPAC3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
SMILESCSc1ccc(-c2cccc(C(=O)NCC(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C24H21F3N2O2S/c1-32-21-11-7-17(8-12-21)18-3-2-4-19(13-18)23(31)29-15-22(30)28-14-16-5-9-20(10-6-16)24(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyMXJUQLLMXKKINE-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.14
Rot. Bonds7

About 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide

3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide (PubChem CID 134803176) has the molecular formula C24H21F3N2O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
PubChem CID134803176
Molecular FormulaC24H21F3N2O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
SMILESCSc1ccc(-c2cccc(C(=O)NCC(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C24H21F3N2O2S/c1-32-21-11-7-17(8-12-21)18-3-2-4-19(13-18)23(31)29-15-22(30)28-14-16-5-9-20(10-6-16)24(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyMXJUQLLMXKKINE-UHFFFAOYSA-N
XLogP5.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 134800698
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]benzamide
CID 134801187
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
CID 134801377
4-fluoro-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 27052452
N-[2-(3-methoxypropylamino)-2-oxoethyl]-3-(4-methylsulfanylphenyl)benzamide
CID 134797067
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
4-hydroxy-3-methoxy-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 146422502
N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 112993165
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
2-(4-fluorophenyl)-N-methyl-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275514
3-iodo-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 47380861
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide?
The IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide (CID 134803176) is 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide is CSc1ccc(-c2cccc(C(=O)NCC(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide?
The InChIKey is MXJUQLLMXKKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S/c1-32-21-11-7-17(8-12-21)18-3-2-4-19(13-18)23(31)29-15-22(30)28-14-16-5-9-20(10-6-16)24(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide?
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide has a molecular weight of 458.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide is sourced from PubChem (CID 134803176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).