4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

C20H12F3N5 — CID 66887264

IUPAC4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESFC(F)(F)c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1
InChIInChI=1S/C20H12F3N5/c21-20(22,23)12-5-3-11(4-6-12)18-27-16-13-7-9-24-10-15(13)26-19-14(17(16)28-18)2-1-8-25-19/h1-10H,(H,25,26)(H,27,28)
InChIKeyZISIIARYHOABMB-UHFFFAOYSA-N
MW379.35 g/mol
LogP5.28
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (PubChem CID 66887264) has the molecular formula C20H12F3N5 and a molecular weight of 379.35 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
PubChem CID66887264
Molecular FormulaC20H12F3N5
Molecular Weight379.35 g/mol
Exact Mass379.10
IUPAC Name4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESFC(F)(F)c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1
InChIInChI=1S/C20H12F3N5/c21-20(22,23)12-5-3-11(4-6-12)18-27-16-13-7-9-24-10-15(13)26-19-14(17(16)28-18)2-1-8-25-19/h1-10H,(H,25,26)(H,27,28)
InChIKeyZISIIARYHOABMB-UHFFFAOYSA-N
XLogP5.28
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.35
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (CID 66887264) is 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is FC(F)(F)c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The InChIKey is ZISIIARYHOABMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5/c21-20(22,23)12-5-3-11(4-6-12)18-27-16-13-7-9-24-10-15(13)26-19-14(17(16)28-18)2-1-8-25-19/h1-10H,(H,25,26)(H,27,28).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene has a molecular weight of 379.35 g/mol, XLogP of 5.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is sourced from PubChem (CID 66887264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).