18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene

C22H23F3N6O — CID 162654672

IUPAC18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene
SMILESCc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIInChI=1S/C22H23F3N6O/c1-14-11-15-5-2-3-9-32-10-8-26-20-29-19(30-21(31-20)27-16(12-14)13-15)17-6-4-7-18(28-17)22(23,24)25/h4,6-7,11-13H,2-3,5,8-10H2,1H3,(H2,26,27,29,30,31)
InChIKeyXLIDYKKSRZCFFX-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.77
Rot. Bonds1

About 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene

18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene (PubChem CID 162654672) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene.

Molecular Properties

Compound Name18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene
PubChem CID162654672
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene
SMILESCc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIInChI=1S/C22H23F3N6O/c1-14-11-15-5-2-3-9-32-10-8-26-20-29-19(30-21(31-20)27-16(12-14)13-15)17-6-4-7-18(28-17)22(23,24)25/h4,6-7,11-13H,2-3,5,8-10H2,1H3,(H2,26,27,29,30,31)
InChIKeyXLIDYKKSRZCFFX-UHFFFAOYSA-N
XLogP4.77
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene?
The IUPAC name of 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene (CID 162654672) is 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene.
What is the SMILES notation for 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene?
The canonical SMILES for 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene is Cc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2.
What is the InChIKey of 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene?
The InChIKey is XLIDYKKSRZCFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-14-11-15-5-2-3-9-32-10-8-26-20-29-19(30-21(31-20)27-16(12-14)13-15)17-6-4-7-18(28-17)22(23,24)25/h4,6-7,11-13H,2-3,5,8-10H2,1H3,(H2,26,27,29,30,31).
What are the key properties of 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene?
18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene has a molecular weight of 444.46 g/mol, XLogP of 4.77, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene is sourced from PubChem (CID 162654672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).