2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C20H18F3N3OS — CID 1005510

IUPAC2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2
InChIInChI=1S/C20H18F3N3OS/c1-12-6-2-4-8-15(12)25-17(27)11-28-19-14(10-24)18(20(21,22)23)13-7-3-5-9-16(13)26-19/h2,4,6,8H,3,5,7,9,11H2,1H3,(H,25,27)
InChIKeyZKFJJWWCWRTRKP-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.89
Rot. Bonds4

About 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 1005510) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID1005510
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2
InChIInChI=1S/C20H18F3N3OS/c1-12-6-2-4-8-15(12)25-17(27)11-28-19-14(10-24)18(20(21,22)23)13-7-3-5-9-16(13)26-19/h2,4,6,8H,3,5,7,9,11H2,1H3,(H,25,27)
InChIKeyZKFJJWWCWRTRKP-UHFFFAOYSA-N
XLogP4.89
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 1005572
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-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 4737313
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
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46265776
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 865131
2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 1005639
2-[[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 11838540
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 23861459

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 1005510) is 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2.
What is the InChIKey of 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is ZKFJJWWCWRTRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-12-6-2-4-8-15(12)25-17(27)11-28-19-14(10-24)18(20(21,22)23)13-7-3-5-9-16(13)26-19/h2,4,6,8H,3,5,7,9,11H2,1H3,(H,25,27).
What are the key properties of 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 405.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 1005510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).