2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C16H20F3N3O4S — CID 9197672

IUPAC2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H20F3N3O4S/c1-16(5-6-27(25,26)9-16)21-13(24)8-22(2)7-12(23)20-11-4-3-10(17)14(18)15(11)19/h3-4H,5-9H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyKPMFBKMZKOXMJF-INIZCTEOSA-N
MW407.41 g/mol
LogP0.67
Rot. Bonds6

About 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 9197672) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID9197672
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H20F3N3O4S/c1-16(5-6-27(25,26)9-16)21-13(24)8-22(2)7-12(23)20-11-4-3-10(17)14(18)15(11)19/h3-4H,5-9H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyKPMFBKMZKOXMJF-INIZCTEOSA-N
XLogP0.67
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 46614584
2-[3-aminopropyl(methyl)amino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 81492930
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094
2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 51683459
2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550801
2-[[2-(2-acetylanilino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197970
2-[[2-(3-ethylanilino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197882
2-(dibenzylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78761765
2-[cyclohexylmethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550278
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086
N-[(1S,2R)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
CID 9197964
2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 46631591

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 9197672) is 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is KPMFBKMZKOXMJF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-16(5-6-27(25,26)9-16)21-13(24)8-22(2)7-12(23)20-11-4-3-10(17)14(18)15(11)19/h3-4H,5-9H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 407.41 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 9197672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).