N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide

C22H20Cl2F3NOS2 — CID 118498581

IUPACN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H20Cl2F3NOS2/c1-13-5-14(3-4-15(13)10-28-20(29)12-30-2)16-9-21(31-11-16,22(25,26)27)17-6-18(23)8-19(24)7-17/h3-8,11H,9-10,12H2,1-2H3,(H,28,29)
InChIKeyBPGZKPKMXKGDSR-UHFFFAOYSA-N
MW506.44 g/mol
LogP7.22
Rot. Bonds6

About N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide

N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide (PubChem CID 118498581) has the molecular formula C22H20Cl2F3NOS2 and a molecular weight of 506.44 g/mol. Its IUPAC name is N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide
PubChem CID118498581
Molecular FormulaC22H20Cl2F3NOS2
Molecular Weight506.44 g/mol
Exact Mass505.03
IUPAC NameN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H20Cl2F3NOS2/c1-13-5-14(3-4-15(13)10-28-20(29)12-30-2)16-9-21(31-11-16,22(25,26)27)17-6-18(23)8-19(24)7-17/h3-8,11H,9-10,12H2,1-2H3,(H,28,29)
InChIKeyBPGZKPKMXKGDSR-UHFFFAOYSA-N
XLogP7.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 134221924
N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2,2-dimethylpropanamide
CID 134222023
N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134222221
4-[(Z)-3-(3,5-dichloro-phenyl)-4,4,4-trifluoro-but-2-enoyl]-2-methyl-N-thietan-3-yl-benzamide
CID 67382267
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide
CID 67382269
4-[(E)-3-(3,5-Dichloro-phenyl)-4,4,4-trifluoro-but-2-enoyl]-2-methyl-N-thietan-3-yl-benzamide
CID 67382514
4-[4-(aminomethyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-1-en-2-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 68340183
N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide
CID 71144711
N-[[4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4H-isothiazol-3-yl]-2-methyl-phenyl]methyl]-N-ethyl-2-ethylsulfanyl-acetamide
CID 71622110
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 73775811
(E)-N-(4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl)benzyl)acetamide
CID 86675197
(E)-N-(2-chloro-4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-en-1-yl)benzyl)acetamide
CID 86675198

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide (CID 118498581) is N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide is CSCC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide?
The InChIKey is BPGZKPKMXKGDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3NOS2/c1-13-5-14(3-4-15(13)10-28-20(29)12-30-2)16-9-21(31-11-16,22(25,26)27)17-6-18(23)8-19(24)7-17/h3-8,11H,9-10,12H2,1-2H3,(H,28,29).
What are the key properties of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide?
N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide has a molecular weight of 506.44 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 118498581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).