2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C25H25F3N2O2S3 — CID 23365719

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(CSC(C(=O)Nc2c(SC)cc(C)nc2SC)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H25F3N2O2S3/c1-15-13-20(33-3)21(24(29-15)34-4)30-23(31)22(17-7-9-18(10-8-17)25(26,27)28)35-14-16-5-11-19(32-2)12-6-16/h5-13,22H,14H2,1-4H3,(H,30,31)
InChIKeyVFCMZLSWONWWKI-UHFFFAOYSA-N
MW538.68 g/mol
LogP7.47
Rot. Bonds9

About 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide

2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 23365719) has the molecular formula C25H25F3N2O2S3 and a molecular weight of 538.68 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID23365719
Molecular FormulaC25H25F3N2O2S3
Molecular Weight538.68 g/mol
Exact Mass538.10
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(CSC(C(=O)Nc2c(SC)cc(C)nc2SC)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H25F3N2O2S3/c1-15-13-20(33-3)21(24(29-15)34-4)30-23(31)22(17-7-9-18(10-8-17)25(26,27)28)35-14-16-5-11-19(32-2)12-6-16/h5-13,22H,14H2,1-4H3,(H,30,31)
InChIKeyVFCMZLSWONWWKI-UHFFFAOYSA-N
XLogP7.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-2-(4-methoxyphenyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
CID 23365755
N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-phenyl-2-phenylsulfanylacetamide
CID 23365771
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
2-[(4-methoxyphenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 989309
2-(4-cyclohexylphenyl)-2,2-difluoro-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
CID 23365663
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
CID 172616143
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid
CID 154072762
2-(4-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55504113
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55423316
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 2224741
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 23365719) is 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide is COc1ccc(CSC(C(=O)Nc2c(SC)cc(C)nc2SC)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VFCMZLSWONWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2S3/c1-15-13-20(33-3)21(24(29-15)34-4)30-23(31)22(17-7-9-18(10-8-17)25(26,27)28)35-14-16-5-11-19(32-2)12-6-16/h5-13,22H,14H2,1-4H3,(H,30,31).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 538.68 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 23365719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).