N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine

C21H27F3N6 — CID 11247161

IUPACN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NC23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)n1
InChIInChI=1S/C21H27F3N6/c22-21(23,24)15-6-13-25-18(26-15)27-20-10-7-19(8-11-20,9-12-20)17-29-28-16-5-3-1-2-4-14-30(16)17/h6,13H,1-5,7-12,14H2,(H,25,26,27)
InChIKeyZHMQCEGLWDJQQP-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.66
Rot. Bonds3

About N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 11247161) has the molecular formula C21H27F3N6 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID11247161
Molecular FormulaC21H27F3N6
Molecular Weight420.48 g/mol
Exact Mass420.22
IUPAC NameN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NC23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)n1
InChIInChI=1S/C21H27F3N6/c22-21(23,24)15-6-13-25-18(26-15)27-20-10-7-19(8-11-20,9-12-20)17-29-28-16-5-3-1-2-4-14-30(16)17/h6,13H,1-5,7-12,14H2,(H,25,26,27)
InChIKeyZHMQCEGLWDJQQP-UHFFFAOYSA-N
XLogP4.66
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

3-[(2R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 95618207
N-piperidin-1-yl-4-(trifluoromethyl)pyrimidin-2-amine
CID 113221365
3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3630776
1-piperidin-1-yl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
CID 115584173
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopropan-1-amine
CID 65465834
3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656014
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 46570687
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-yl]hydrazine
CID 80930452
3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 20724868
N-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine
CID 2796113
3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656030

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 11247161) is N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(NC23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)n1.
What is the InChIKey of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZHMQCEGLWDJQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6/c22-21(23,24)15-6-13-25-18(26-15)27-20-10-7-19(8-11-20,9-12-20)17-29-28-16-5-3-1-2-4-14-30(16)17/h6,13H,1-5,7-12,14H2,(H,25,26,27).
What are the key properties of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 420.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 11247161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).