2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C27H22F3N3O2S — CID 983951

IUPAC2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC1(C)CC(=O)c2c(nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)c2-c2ccccc2)C1
InChIInChI=1S/C27H22F3N3O2S/c1-26(2)12-20-24(21(34)13-26)23(16-7-4-3-5-8-16)19(14-31)25(33-20)36-15-22(35)32-18-10-6-9-17(11-18)27(28,29)30/h3-11H,12-13,15H2,1-2H3,(H,32,35)
InChIKeyOGXQLGPLQFCOAF-UHFFFAOYSA-N
MW509.55 g/mol
LogP6.52
Rot. Bonds5

About 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 983951) has the molecular formula C27H22F3N3O2S and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID983951
Molecular FormulaC27H22F3N3O2S
Molecular Weight509.55 g/mol
Exact Mass509.14
IUPAC Name2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC1(C)CC(=O)c2c(nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)c2-c2ccccc2)C1
InChIInChI=1S/C27H22F3N3O2S/c1-26(2)12-20-24(21(34)13-26)23(16-7-4-3-5-8-16)19(14-31)25(33-20)36-15-22(35)32-18-10-6-9-17(11-18)27(28,29)30/h3-11H,12-13,15H2,1-2H3,(H,32,35)
InChIKeyOGXQLGPLQFCOAF-UHFFFAOYSA-N
XLogP6.52
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 983951) is 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC1(C)CC(=O)c2c(nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)c2-c2ccccc2)C1.
What is the InChIKey of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OGXQLGPLQFCOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2S/c1-26(2)12-20-24(21(34)13-26)23(16-7-4-3-5-8-16)19(14-31)25(33-20)36-15-22(35)32-18-10-6-9-17(11-18)27(28,29)30/h3-11H,12-13,15H2,1-2H3,(H,32,35).
What are the key properties of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 509.55 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 983951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).