N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide

C18H19F3N2O3S — CID 86860985

IUPACN-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)CNC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-27(25,26)15-9-7-13(8-10-15)11-22-16(24)12-23-17(18(19,20)21)14-5-3-2-4-6-14/h2-10,17,23H,11-12H2,1H3,(H,22,24)
InChIKeyFUYRMHLAUKKCSE-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.60
Rot. Bonds7

About N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide

N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide (PubChem CID 86860985) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
PubChem CID86860985
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)CNC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O3S/c1-27(25,26)15-9-7-13(8-10-15)11-22-16(24)12-23-17(18(19,20)21)14-5-3-2-4-6-14/h2-10,17,23H,11-12H2,1H3,(H,22,24)
InChIKeyFUYRMHLAUKKCSE-UHFFFAOYSA-N
XLogP2.60
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide (CID 86860985) is N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide is CS(=O)(=O)c1ccc(CNC(=O)CNC(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide?
The InChIKey is FUYRMHLAUKKCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-27(25,26)15-9-7-13(8-10-15)11-22-16(24)12-23-17(18(19,20)21)14-5-3-2-4-6-14/h2-10,17,23H,11-12H2,1H3,(H,22,24).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide?
N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide has a molecular weight of 400.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide is sourced from PubChem (CID 86860985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).