N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide

C21H23F3N2O3S — CID 55873159

IUPACN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCCN(Cc1cccc(NC(=O)C(C)Sc2ccc(OC)cc2)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N2O3S/c1-4-26(20(28)21(22,23)24)13-15-6-5-7-16(12-15)25-19(27)14(2)30-18-10-8-17(29-3)9-11-18/h5-12,14H,4,13H2,1-3H3,(H,25,27)
InChIKeyKTEZYKSLPYAIPU-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.73
Rot. Bonds8

About N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide

N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 55873159) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID55873159
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCCN(Cc1cccc(NC(=O)C(C)Sc2ccc(OC)cc2)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N2O3S/c1-4-26(20(28)21(22,23)24)13-15-6-5-7-16(12-15)25-19(27)14(2)30-18-10-8-17(29-3)9-11-18/h5-12,14H,4,13H2,1-3H3,(H,25,27)
InChIKeyKTEZYKSLPYAIPU-UHFFFAOYSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94809125
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-fluoro-4-methoxybenzamide
CID 55671374
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
2-(2,3-dichlorophenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 60557697
N-[[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]-N-ethyl-2,2,2-trifluoroacetamide
CID 43068641
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 120605538
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2942646
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
2-(2-bromo-4-methylphenoxy)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 55778154
(2S)-N-(2,6-diethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28631658
N-(4-methoxyphenyl)-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 22777404

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide (CID 55873159) is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide is CCN(Cc1cccc(NC(=O)C(C)Sc2ccc(OC)cc2)c1)C(=O)C(F)(F)F.
What is the InChIKey of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is KTEZYKSLPYAIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-4-26(20(28)21(22,23)24)13-15-6-5-7-16(12-15)25-19(27)14(2)30-18-10-8-17(29-3)9-11-18/h5-12,14H,4,13H2,1-3H3,(H,25,27).
What are the key properties of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 440.49 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 55873159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).