2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C24H17F4N3OS — CID 15987629

IUPAC2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2nc1Cc1ccccc1F)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N3OS/c25-18-9-2-1-6-15(18)12-21-23(31-20-11-4-3-10-19(20)30-21)33-14-22(32)29-17-8-5-7-16(13-17)24(26,27)28/h1-11,13H,12,14H2,(H,29,32)
InChIKeyWLAGUHBHZZCGMS-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.11
Rot. Bonds6

About 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 15987629) has the molecular formula C24H17F4N3OS and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID15987629
Molecular FormulaC24H17F4N3OS
Molecular Weight471.48 g/mol
Exact Mass471.10
IUPAC Name2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2nc1Cc1ccccc1F)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N3OS/c25-18-9-2-1-6-15(18)12-21-23(31-20-11-4-3-10-19(20)30-21)33-14-22(32)29-17-8-5-7-16(13-17)24(26,27)28/h1-11,13H,12,14H2,(H,29,32)
InChIKeyWLAGUHBHZZCGMS-UHFFFAOYSA-N
XLogP6.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)acetamide
CID 5323047
N-(3-Fluoro-4-methylphenyl)-2-({3-[(2-fluorophenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 15987639
1-[4-(2-Fluorophenyl)piperazin-1-YL]-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)ethan-1-one
CID 16030273
N-Butyl-N-methyl-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 16030275
N-(3-Methylbutyl)-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 16030403
N-[(4-Methylphenyl)methyl]-2-({3-[(4-methylphenyl)methyl]quinoxalin-2-YL}sulfanyl)acetamide
CID 16030423
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-N-butylacetamide
CID 16030461
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-1-(piperidin-1-YL)ethan-1-one
CID 16030465
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 16030467
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-N-(3-methylbutyl)acetamide
CID 16030485
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16030497
2-[(3-Benzylquinoxalin-2-YL)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 16030499

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 15987629) is 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ccccc2nc1Cc1ccccc1F)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WLAGUHBHZZCGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3OS/c25-18-9-2-1-6-15(18)12-21-23(31-20-11-4-3-10-19(20)30-21)33-14-22(32)29-17-8-5-7-16(13-17)24(26,27)28/h1-11,13H,12,14H2,(H,29,32).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 471.48 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 15987629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).