N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide

C18H17ClF3N3O2 — CID 4965172

IUPACN-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(Cl)c1
InChIInChI=1S/C18H17ClF3N3O2/c1-10-3-5-13(11(19)7-10)23-15(26)8-25(2)9-16(27)24-14-6-4-12(20)17(21)18(14)22/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyREYKFBJQIQBYLF-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.57
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide

N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide (PubChem CID 4965172) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
PubChem CID4965172
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(Cl)c1
InChIInChI=1S/C18H17ClF3N3O2/c1-10-3-5-13(11(19)7-10)23-15(26)8-25(2)9-16(27)24-14-6-4-12(20)17(21)18(14)22/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyREYKFBJQIQBYLF-UHFFFAOYSA-N
XLogP3.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide (CID 4965172) is N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide is Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide?
The InChIKey is REYKFBJQIQBYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-10-3-5-13(11(19)7-10)23-15(26)8-25(2)9-16(27)24-14-6-4-12(20)17(21)18(14)22/h3-7H,8-9H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide?
N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide has a molecular weight of 399.80 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide is sourced from PubChem (CID 4965172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).