10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene

C23H22F6N6O2 — CID 162656311

IUPAC10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene
SMILESCC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)OCCCO1
InChIInChI=1S/C23H22F6N6O2/c1-21(2)12-30-19-33-18(16-5-3-6-17(32-16)23(27,28)29)34-20(35-19)31-14-9-13(22(24,25)26)10-15(11-14)36-7-4-8-37-21/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,30,31,33,34,35)
InChIKeyFYQLXIVNWHIVQK-UHFFFAOYSA-N
MW528.46 g/mol
LogP5.70
Rot. Bonds1

About 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene

10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene (PubChem CID 162656311) has the molecular formula C23H22F6N6O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene.

Molecular Properties

Compound Name10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene
PubChem CID162656311
Molecular FormulaC23H22F6N6O2
Molecular Weight528.46 g/mol
Exact Mass528.17
IUPAC Name10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene
SMILESCC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)OCCCO1
InChIInChI=1S/C23H22F6N6O2/c1-21(2)12-30-19-33-18(16-5-3-6-17(32-16)23(27,28)29)34-20(35-19)31-14-9-13(22(24,25)26)10-15(11-14)36-7-4-8-37-21/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,30,31,33,34,35)
InChIKeyFYQLXIVNWHIVQK-UHFFFAOYSA-N
XLogP5.70
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-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 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene (CID 162656311) is 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-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 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-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 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene is CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)OCCCO1.
What is the InChIKey of 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene?
The InChIKey is FYQLXIVNWHIVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N6O2/c1-21(2)12-30-19-33-18(16-5-3-6-17(32-16)23(27,28)29)34-20(35-19)31-14-9-13(22(24,25)26)10-15(11-14)36-7-4-8-37-21/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,30,31,33,34,35).
What are the key properties of 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),16,18-hexaene?
10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-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 528.46 g/mol, XLogP of 5.70, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-11,15-dioxa-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 162656311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).