N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide

C23H24Cl2F3NOS — CID 134221924

IUPACN-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C23H24Cl2F3NOS/c1-14-10-18(12-20(24)15(14)2)19(23(26,27)28)7-5-16-4-6-17(21(25)11-16)13-29-22(30)8-9-31-3/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,29,30)/b7-5+
InChIKeyYMVQWPROYYUBTF-FNORWQNLSA-N
MW490.42 g/mol
LogP7.34
Rot. Bonds8

About N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide

N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide (PubChem CID 134221924) has the molecular formula C23H24Cl2F3NOS and a molecular weight of 490.42 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
PubChem CID134221924
Molecular FormulaC23H24Cl2F3NOS
Molecular Weight490.42 g/mol
Exact Mass489.09
IUPAC NameN-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C23H24Cl2F3NOS/c1-14-10-18(12-20(24)15(14)2)19(23(26,27)28)7-5-16-4-6-17(21(25)11-16)13-29-22(30)8-9-31-3/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,29,30)/b7-5+
InChIKeyYMVQWPROYYUBTF-FNORWQNLSA-N
XLogP7.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}propanamide
CID 16034235
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
CID 20968376
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-methylphenyl)methyl]sulfanyl}propanamide
CID 4086398
3-{[(2-Chlorophenyl)methyl]sulfanyl}-N-[2-(4-methylphenyl)ethyl]propanamide
CID 4988119
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 5057437
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134799788
N-(2-chlorobenzyl)-2-[(2-chloro-6-fluorobenzyl)sulfanyl]acetamide
CID 2243462
N-[2-(3-Chloro-benzylsulfanyl)-ethyl]-2,6-bis-trifluoromethyl-benzamide
CID 46868518
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide
CID 46868519
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-fluorophenyl)methyl]sulfanyl}propanamide
CID 5053575

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide (CID 134221924) is N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide?
The InChIKey is YMVQWPROYYUBTF-FNORWQNLSA-N. The full InChI is InChI=1S/C23H24Cl2F3NOS/c1-14-10-18(12-20(24)15(14)2)19(23(26,27)28)7-5-16-4-6-17(21(25)11-16)13-29-22(30)8-9-31-3/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,29,30)/b7-5+.
What are the key properties of N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide?
N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide has a molecular weight of 490.42 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 134221924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).