17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene

C21H18F6N6O — CID 162667785

IUPAC17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene
SMILESFC(F)(F)c1cc2cc(c1)OCCCCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIInChI=1S/C21H18F6N6O/c22-20(23,24)12-9-13-11-14(10-12)34-8-3-1-2-7-28-18-31-17(32-19(29-13)33-18)15-5-4-6-16(30-15)21(25,26)27/h4-6,9-11H,1-3,7-8H2,(H2,28,29,31,32,33)
InChIKeyXPHFJRPDWWVMFY-UHFFFAOYSA-N
MW484.40 g/mol
LogP5.69
Rot. Bonds1

About 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene

17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene (PubChem CID 162667785) has the molecular formula C21H18F6N6O and a molecular weight of 484.40 g/mol. Its IUPAC name is 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene.

Molecular Properties

Compound Name17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene
PubChem CID162667785
Molecular FormulaC21H18F6N6O
Molecular Weight484.40 g/mol
Exact Mass484.14
IUPAC Name17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene
SMILESFC(F)(F)c1cc2cc(c1)OCCCCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIInChI=1S/C21H18F6N6O/c22-20(23,24)12-9-13-11-14(10-12)34-8-3-1-2-7-28-18-31-17(32-19(29-13)33-18)15-5-4-6-16(30-15)21(25,26)27/h4-6,9-11H,1-3,7-8H2,(H2,28,29,31,32,33)
InChIKeyXPHFJRPDWWVMFY-UHFFFAOYSA-N
XLogP5.69
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene?
The IUPAC name of 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene (CID 162667785) is 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene.
What is the SMILES notation for 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene?
The canonical SMILES for 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene is FC(F)(F)c1cc2cc(c1)OCCCCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2.
What is the InChIKey of 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene?
The InChIKey is XPHFJRPDWWVMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6O/c22-20(23,24)12-9-13-11-14(10-12)34-8-3-1-2-7-28-18-31-17(32-19(29-13)33-18)15-5-4-6-16(30-15)21(25,26)27/h4-6,9-11H,1-3,7-8H2,(H2,28,29,31,32,33).
What are the key properties of 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene?
17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene has a molecular weight of 484.40 g/mol, XLogP of 5.69, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene is sourced from PubChem (CID 162667785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).