2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C19H20F3N3O2S — CID 9198919

IUPAC2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCSc1ccc(CN(C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C19H20F3N3O2S/c1-25(10-12-3-5-13(28-2)6-4-12)11-17(27)23-9-16(26)24-15-8-7-14(20)18(21)19(15)22/h3-8H,9-11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyOJHPIMDFYKGWBC-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.01
Rot. Bonds8

About 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 9198919) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID9198919
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCSc1ccc(CN(C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C19H20F3N3O2S/c1-25(10-12-3-5-13(28-2)6-4-12)11-17(27)23-9-16(26)24-15-8-7-14(20)18(21)19(15)22/h3-8H,9-11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyOJHPIMDFYKGWBC-UHFFFAOYSA-N
XLogP3.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-fluorophenyl)methyl-methylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9034646
2-[(4-bromophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2698726
N-(2-fluoro-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 9221410
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2439515
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8709895
2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111288954
2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111282866
2-[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197603
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094
2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]-N-ethylacetamide
CID 8540987
N-(3-chloro-2-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 2472619
3-(4-methylphenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 16574561

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 9198919) is 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is CSc1ccc(CN(C)CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is OJHPIMDFYKGWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-25(10-12-3-5-13(28-2)6-4-12)11-17(27)23-9-16(26)24-15-8-7-14(20)18(21)19(15)22/h3-8H,9-11H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 411.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 9198919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).