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

C25H19F6N3O2S — CID 4175430

IUPAC2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C25H19F6N3O2S/c1-2-10-36-18-8-6-15(7-9-18)21-12-20(25(29,30)31)19(13-32)23(34-21)37-14-22(35)33-17-5-3-4-16(11-17)24(26,27)28/h3-9,11-12H,2,10,14H2,1H3,(H,33,35)
InChIKeyRLVOQMSDBYZKJP-UHFFFAOYSA-N
MW539.50 g/mol
LogP7.18
Rot. Bonds8

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

2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4175430) has the molecular formula C25H19F6N3O2S and a molecular weight of 539.50 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4175430
Molecular FormulaC25H19F6N3O2S
Molecular Weight539.50 g/mol
Exact Mass539.11
IUPAC Name2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C25H19F6N3O2S/c1-2-10-36-18-8-6-15(7-9-18)21-12-20(25(29,30)31)19(13-32)23(34-21)37-14-22(35)33-17-5-3-4-16(11-17)24(26,27)28/h3-9,11-12H,2,10,14H2,1H3,(H,33,35)
InChIKeyRLVOQMSDBYZKJP-UHFFFAOYSA-N
XLogP7.18
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-methoxyphenyl)acetamide
CID 4184429
2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5001763
2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4173039
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-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 125117471
2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-pyridin-2-ylacetamide
CID 2712223
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2975333
2-[[3-cyano-6-(2-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 56689437
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4175430) is 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RLVOQMSDBYZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O2S/c1-2-10-36-18-8-6-15(7-9-18)21-12-20(25(29,30)31)19(13-32)23(34-21)37-14-22(35)33-17-5-3-4-16(11-17)24(26,27)28/h3-9,11-12H,2,10,14H2,1H3,(H,33,35).
What are the key properties of 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 539.50 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4175430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).