2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

C20H18F3N3O2S — CID 78831262

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)NCc1ccccc1OC(F)(F)F)CCCC2
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)28-17-8-4-2-6-14(17)11-25-18(27)12-29-19-15(10-24)9-13-5-1-3-7-16(13)26-19/h2,4,6,8-9H,1,3,5,7,11-12H2,(H,25,27)
InChIKeyKNIUBXNTHDPILO-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.14
Rot. Bonds6

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 78831262) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID78831262
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)NCc1ccccc1OC(F)(F)F)CCCC2
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)28-17-8-4-2-6-14(17)11-25-18(27)12-29-19-15(10-24)9-13-5-1-3-7-16(13)26-19/h2,4,6,8-9H,1,3,5,7,11-12H2,(H,25,27)
InChIKeyKNIUBXNTHDPILO-UHFFFAOYSA-N
XLogP4.14
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 112842956
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112811248
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 3685784
N-[2-(4-chlorophenyl)ethyl]-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830923
3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23972918
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
CID 23861138
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1086238
N-(5-chloro-2-cyanophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830896
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (CID 78831262) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is N#Cc1cc2c(nc1SCC(=O)NCc1ccccc1OC(F)(F)F)CCCC2.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is KNIUBXNTHDPILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)28-17-8-4-2-6-14(17)11-25-18(27)12-29-19-15(10-24)9-13-5-1-3-7-16(13)26-19/h2,4,6,8-9H,1,3,5,7,11-12H2,(H,25,27).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 421.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 78831262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).