2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C23H18F3N3O3S — CID 4184429

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C23H18F3N3O3S/c1-31-16-7-3-14(4-8-16)20-11-19(23(24,25)26)18(12-27)22(29-20)33-13-21(30)28-15-5-9-17(32-2)10-6-15/h3-11H,13H2,1-2H3,(H,28,30)
InChIKeyZCZKNIMVQGPJEM-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.39
Rot. Bonds7

About 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4184429) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID4184429
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C23H18F3N3O3S/c1-31-16-7-3-14(4-8-16)20-11-19(23(24,25)26)18(12-27)22(29-20)33-13-21(30)28-15-5-9-17(32-2)10-6-15/h3-11H,13H2,1-2H3,(H,28,30)
InChIKeyZCZKNIMVQGPJEM-UHFFFAOYSA-N
XLogP5.39
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4173039
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3864121
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047859
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2975333
ethyl 4-cyano-5-[[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 5209207
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4175430
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 125117471
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337
6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838143
2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5001763

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 4184429) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZCZKNIMVQGPJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-31-16-7-3-14(4-8-16)20-11-19(23(24,25)26)18(12-27)22(29-20)33-13-21(30)28-15-5-9-17(32-2)10-6-15/h3-11H,13H2,1-2H3,(H,28,30).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 473.48 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4184429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).