18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene

C22H20F6N6O — CID 162665711

IUPAC18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene
SMILESFC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIInChI=1S/C22H20F6N6O/c23-21(24,25)14-10-13-4-1-2-8-35-9-7-29-19-32-18(33-20(34-19)30-15(11-13)12-14)16-5-3-6-17(31-16)22(26,27)28/h3,5-6,10-12H,1-2,4,7-9H2,(H2,29,30,32,33,34)
InChIKeyFAFCYQRGWFMLPN-UHFFFAOYSA-N
MW498.43 g/mol
LogP5.48
Rot. Bonds1

About 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene

18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene (PubChem CID 162665711) has the molecular formula C22H20F6N6O and a molecular weight of 498.43 g/mol. Its IUPAC name is 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene.

Molecular Properties

Compound Name18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene
PubChem CID162665711
Molecular FormulaC22H20F6N6O
Molecular Weight498.43 g/mol
Exact Mass498.16
IUPAC Name18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene
SMILESFC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIInChI=1S/C22H20F6N6O/c23-21(24,25)14-10-13-4-1-2-8-35-9-7-29-19-32-18(33-20(34-19)30-15(11-13)12-14)16-5-3-6-17(31-16)22(26,27)28/h3,5-6,10-12H,1-2,4,7-9H2,(H2,29,30,32,33,34)
InChIKeyFAFCYQRGWFMLPN-UHFFFAOYSA-N
XLogP5.48
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene?
The IUPAC name of 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene (CID 162665711) is 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene.
What is the SMILES notation for 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene?
The canonical SMILES for 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene is FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2.
What is the InChIKey of 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene?
The InChIKey is FAFCYQRGWFMLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6O/c23-21(24,25)14-10-13-4-1-2-8-35-9-7-29-19-32-18(33-20(34-19)30-15(11-13)12-14)16-5-3-6-17(31-16)22(26,27)28/h3,5-6,10-12H,1-2,4,7-9H2,(H2,29,30,32,33,34).
What are the key properties of 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene?
18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene has a molecular weight of 498.43 g/mol, XLogP of 5.48, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene is sourced from PubChem (CID 162665711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).