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

C19H15F3N6O2 — CID 53149181

IUPAC2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1nnc2c(=O)n(CC(=O)NCc3ccc(C(F)(F)F)cc3)c3cccnc3n12
InChIInChI=1S/C19H15F3N6O2/c1-11-25-26-17-18(30)27(14-3-2-8-23-16(14)28(11)17)10-15(29)24-9-12-4-6-13(7-5-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,24,29)
InChIKeyBACQIUFRTSISMZ-UHFFFAOYSA-N
MW416.36 g/mol
LogP2.08
Rot. Bonds4

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

2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 53149181) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID53149181
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1nnc2c(=O)n(CC(=O)NCc3ccc(C(F)(F)F)cc3)c3cccnc3n12
InChIInChI=1S/C19H15F3N6O2/c1-11-25-26-17-18(30)27(14-3-2-8-23-16(14)28(11)17)10-15(29)24-9-12-4-6-13(7-5-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,24,29)
InChIKeyBACQIUFRTSISMZ-UHFFFAOYSA-N
XLogP2.08
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53149148
N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53149154
2-(9-oxoacridin-10-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 134051518
N-(4-methoxy-2-methylphenyl)-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53149214
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 95097083
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001110
3-methyl-8-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 53149201
N-[[4-(methylaminomethyl)phenyl]methyl]-2-pyrido[2,3-b]indol-9-ylacetamide
CID 167275060
3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 53149210
N-[(3-bromophenyl)methyl]-2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001112
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
2-methylpyridine;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 162170581

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 53149181) is 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is Cc1nnc2c(=O)n(CC(=O)NCc3ccc(C(F)(F)F)cc3)c3cccnc3n12.
What is the InChIKey of 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is BACQIUFRTSISMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c1-11-25-26-17-18(30)27(14-3-2-8-23-16(14)28(11)17)10-15(29)24-9-12-4-6-13(7-5-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,24,29).
What are the key properties of 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 416.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 53149181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).