2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide

C28H21F3N4O3S — CID 87047910

IUPAC2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c2C#N)c1
InChIInChI=1S/C28H21F3N4O3S/c1-37-19-9-10-24(38-2)21(12-19)20-13-23(17-6-4-3-5-7-17)34-27(22(20)14-32)39-16-26(36)35-25-11-8-18(15-33-25)28(29,30)31/h3-13,15H,16H2,1-2H3,(H,33,35,36)
InChIKeyPNWQZBQBIDKVMS-UHFFFAOYSA-N
MW550.56 g/mol
LogP6.45
Rot. Bonds8

About 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide

2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 87047910) has the molecular formula C28H21F3N4O3S and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID87047910
Molecular FormulaC28H21F3N4O3S
Molecular Weight550.56 g/mol
Exact Mass550.13
IUPAC Name2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c2C#N)c1
InChIInChI=1S/C28H21F3N4O3S/c1-37-19-9-10-24(38-2)21(12-19)20-13-23(17-6-4-3-5-7-17)34-27(22(20)14-32)39-16-26(36)35-25-11-8-18(15-33-25)28(29,30)31/h3-13,15H,16H2,1-2H3,(H,33,35,36)
InChIKeyPNWQZBQBIDKVMS-UHFFFAOYSA-N
XLogP6.45
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide with MolForge

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Related Compounds

2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047919
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 87047859
4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 87047537
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
N-(2-chlorophenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23973220
2-[[3-cyano-6-(2-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 56689437
2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 3165685
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23861471
3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylpropanamide
CID 23746094
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1005237
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide (CID 87047910) is 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide is COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c2C#N)c1.
What is the InChIKey of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is PNWQZBQBIDKVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3S/c1-37-19-9-10-24(38-2)21(12-19)20-13-23(17-6-4-3-5-7-17)34-27(22(20)14-32)39-16-26(36)35-25-11-8-18(15-33-25)28(29,30)31/h3-13,15H,16H2,1-2H3,(H,33,35,36).
What are the key properties of 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 550.56 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 87047910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).