N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

C21H17F3N4O2S — CID 50833772

IUPACN-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c(C)nc12
InChIInChI=1S/C21H17F3N4O2S/c1-10-7-11(2)25-19-16(10)17-18(31-19)20(30)28(12(3)26-17)9-15(29)27-14-6-4-5-13(8-14)21(22,23)24/h4-8H,9H2,1-3H3,(H,27,29)
InChIKeyGAKLXVPJIKWQFG-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.59
Rot. Bonds3

About N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (PubChem CID 50833772) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
PubChem CID50833772
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC NameN-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c(C)nc12
InChIInChI=1S/C21H17F3N4O2S/c1-10-7-11(2)25-19-16(10)17-18(31-19)20(30)28(12(3)26-17)9-15(29)27-14-6-4-5-13(8-14)21(22,23)24/h4-8H,9H2,1-3H3,(H,27,29)
InChIKeyGAKLXVPJIKWQFG-UHFFFAOYSA-N
XLogP4.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide with MolForge

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Related Compounds

N-cyclopentyl-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834031
N-[2-(4-chlorophenyl)ethyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834030
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-phenylacetamide
CID 40683074
2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 28529731
11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 998872
4,11,13-trimethyl-5-(pyridin-3-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 25021147
N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 50773548
5-[2-(dimethylamino)ethyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 24844994
2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 27656488
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834023
2-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126476982
2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 27372598

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (CID 50833772) is N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c(C)nc12.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The InChIKey is GAKLXVPJIKWQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-10-7-11(2)25-19-16(10)17-18(31-19)20(30)28(12(3)26-17)9-15(29)27-14-6-4-5-13(8-14)21(22,23)24/h4-8H,9H2,1-3H3,(H,27,29).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide has a molecular weight of 446.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is sourced from PubChem (CID 50833772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).