2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide

C21H18ClF3N4O2S — CID 1005639

IUPAC2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCC(=O)N1CCc2nc(SCC(=O)NCc3ccc(Cl)cc3)c(C#N)c(C(F)(F)F)c2C1
InChIInChI=1S/C21H18ClF3N4O2S/c1-12(30)29-7-6-17-16(10-29)19(21(23,24)25)15(8-26)20(28-17)32-11-18(31)27-9-13-2-4-14(22)5-3-13/h2-5H,6-7,9-11H2,1H3,(H,27,31)
InChIKeyUMASGHIAMIMJHE-UHFFFAOYSA-N
MW482.92 g/mol
LogP3.94
Rot. Bonds5

About 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide

2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 1005639) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID1005639
Molecular FormulaC21H18ClF3N4O2S
Molecular Weight482.92 g/mol
Exact Mass482.08
IUPAC Name2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCC(=O)N1CCc2nc(SCC(=O)NCc3ccc(Cl)cc3)c(C#N)c(C(F)(F)F)c2C1
InChIInChI=1S/C21H18ClF3N4O2S/c1-12(30)29-7-6-17-16(10-29)19(21(23,24)25)15(8-26)20(28-17)32-11-18(31)27-9-13-2-4-14(22)5-3-13/h2-5H,6-7,9-11H2,1H3,(H,27,31)
InChIKeyUMASGHIAMIMJHE-UHFFFAOYSA-N
XLogP3.94
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227591
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005510
N-(2-chloro-4-fluorophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 2216839
2-[[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 11838540
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 4737313
2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate
CID 9497148
N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 1005572
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)acetamide;2-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 143534707
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide
CID 23476017
N-[2-(4-chlorophenyl)ethyl]-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830923
N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 3969145

Frequently Asked Questions

What is the IUPAC name of 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 1005639) is 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is CC(=O)N1CCc2nc(SCC(=O)NCc3ccc(Cl)cc3)c(C#N)c(C(F)(F)F)c2C1.
What is the InChIKey of 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is UMASGHIAMIMJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c1-12(30)29-7-6-17-16(10-29)19(21(23,24)25)15(8-26)20(28-17)32-11-18(31)27-9-13-2-4-14(22)5-3-13/h2-5H,6-7,9-11H2,1H3,(H,27,31).
What are the key properties of 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 482.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 1005639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).