5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine

C21H20F3N3O3 — CID 167153847

IUPAC5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2)c2cc3c(cc2n1)OCCOCCO3
InChIInChI=1S/C21H20F3N3O3/c1-13-26-17-11-19-18(29-7-5-28-6-8-30-19)10-16(17)20(27-13)25-12-14-3-2-4-15(9-14)21(22,23)24/h2-4,9-11H,5-8,12H2,1H3,(H,25,26,27)
InChIKeyJPNJSGOKBYOHHQ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.36
Rot. Bonds3

About 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine

5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine (PubChem CID 167153847) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine.

Molecular Properties

Compound Name5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
PubChem CID167153847
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2)c2cc3c(cc2n1)OCCOCCO3
InChIInChI=1S/C21H20F3N3O3/c1-13-26-17-11-19-18(29-7-5-28-6-8-30-19)10-16(17)20(27-13)25-12-14-3-2-4-15(9-14)21(22,23)24/h2-4,9-11H,5-8,12H2,1H3,(H,25,26,27)
InChIKeyJPNJSGOKBYOHHQ-UHFFFAOYSA-N
XLogP4.36
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine with MolForge

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Related Compounds

6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
6-(2-methoxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146165
7-methoxy-2-methyl-6-[2-(oxetan-3-yloxy)ethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146381
chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 155686412
6-(2-cyclopropyloxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146747
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine
CID 75358121
7-methoxy-6-(1-methoxybutan-2-yloxy)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146197
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117089102
2-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 69222459
N-[(3-fluorophenyl)methyl]-2-methylquinazolin-4-amine
CID 69221219
4,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazolo[5,4-b]pyridin-3-amine
CID 16674346
4-N-[[3-(1,1-difluoro-2-methylpropyl)phenyl]methyl]-6-N,6-N,2-trimethyl-7-(2-methylbut-3-en-2-yloxy)quinazoline-4,6-diamine
CID 156548031

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine?
The IUPAC name of 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine (CID 167153847) is 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine.
What is the SMILES notation for 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine?
The canonical SMILES for 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine is Cc1nc(NCc2cccc(C(F)(F)F)c2)c2cc3c(cc2n1)OCCOCCO3.
What is the InChIKey of 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine?
The InChIKey is JPNJSGOKBYOHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-26-17-11-19-18(29-7-5-28-6-8-30-19)10-16(17)20(27-13)25-12-14-3-2-4-15(9-14)21(22,23)24/h2-4,9-11H,5-8,12H2,1H3,(H,25,26,27).
What are the key properties of 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine?
5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine has a molecular weight of 419.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine is sourced from PubChem (CID 167153847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).