2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C17H14Cl2F3NOS — CID 100648412

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14Cl2F3NOS/c18-14-5-4-12(7-15(14)19)9-25-10-16(24)23-8-11-2-1-3-13(6-11)17(20,21)22/h1-7H,8-10H2,(H,23,24)
InChIKeyOOIKXEYUVIRBJK-UHFFFAOYSA-N
MW408.27 g/mol
LogP5.56
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 100648412) has the molecular formula C17H14Cl2F3NOS and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID100648412
Molecular FormulaC17H14Cl2F3NOS
Molecular Weight408.27 g/mol
Exact Mass407.01
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14Cl2F3NOS/c18-14-5-4-12(7-15(14)19)9-25-10-16(24)23-8-11-2-1-3-13(6-11)17(20,21)22/h1-7H,8-10H2,(H,23,24)
InChIKeyOOIKXEYUVIRBJK-UHFFFAOYSA-N
XLogP5.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
CID 3379552
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40603897
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 4271129
tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate
CID 84557459
N-[[3-chloro-4-(1-methylcyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 69342971
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319
2-(2-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 8871375
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 99958957
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 582245

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 100648412) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CSCc1ccc(Cl)c(Cl)c1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is OOIKXEYUVIRBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NOS/c18-14-5-4-12(7-15(14)19)9-25-10-16(24)23-8-11-2-1-3-13(6-11)17(20,21)22/h1-7H,8-10H2,(H,23,24).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 408.27 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 100648412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).