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

C24H20F3N3O2S — CID 139582948

IUPACN-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C24H20F3N3O2S/c1-15-3-5-17(6-4-15)22(31)29-11-12-33-23-19(14-28)20(24(25,26)27)13-21(30-23)16-7-9-18(32-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,29,31)
InChIKeyWUIXAWMTIHQZFS-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.48
Rot. Bonds7

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

N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide (PubChem CID 139582948) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide
PubChem CID139582948
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC NameN-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C24H20F3N3O2S/c1-15-3-5-17(6-4-15)22(31)29-11-12-33-23-19(14-28)20(24(25,26)27)13-21(30-23)16-7-9-18(32-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,29,31)
InChIKeyWUIXAWMTIHQZFS-UHFFFAOYSA-N
XLogP5.48
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide with MolForge

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Related Compounds

2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2975333
5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide
CID 155942852
2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 73253963
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4184429
6-[4-(difluoromethoxy)phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838143
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047859
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337
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-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4173039
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555
6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838130

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide (CID 139582948) is N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide?
The InChIKey is WUIXAWMTIHQZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-15-3-5-17(6-4-15)22(31)29-11-12-33-23-19(14-28)20(24(25,26)27)13-21(30-23)16-7-9-18(32-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,29,31).
What are the key properties of N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide?
N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide has a molecular weight of 471.50 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 139582948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).