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

C25H20F3N3O3S — CID 4173039

IUPAC2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C25H20F3N3O3S/c1-3-12-34-19-8-4-16(5-9-19)22-13-21(25(26,27)28)20(14-29)24(31-22)35-15-23(32)30-17-6-10-18(33-2)11-7-17/h3-11,13H,1,12,15H2,2H3,(H,30,32)
InChIKeyLSQOCGFWEUZJIS-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.94
Rot. Bonds9

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

2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4173039) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID4173039
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C25H20F3N3O3S/c1-3-12-34-19-8-4-16(5-9-19)22-13-21(25(26,27)28)20(14-29)24(31-22)35-15-23(32)30-17-6-10-18(33-2)11-7-17/h3-11,13H,1,12,15H2,2H3,(H,30,32)
InChIKeyLSQOCGFWEUZJIS-UHFFFAOYSA-N
XLogP5.94
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4184429
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047859
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-(2,5-dimethylphenyl)acetamide
CID 2975333
2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4175430
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-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5001763
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 125117471
2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 123804859
2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047919

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 4173039) is 2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is LSQOCGFWEUZJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-3-12-34-19-8-4-16(5-9-19)22-13-21(25(26,27)28)20(14-29)24(31-22)35-15-23(32)30-17-6-10-18(33-2)11-7-17/h3-11,13H,1,12,15H2,2H3,(H,30,32).
What are the key properties of 2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 499.51 g/mol, XLogP of 5.94, 9 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-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4173039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).