N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine

C24H29FN4 — CID 124781657

IUPACN-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine
SMILESFc1ccc(Cn2nc(CNC3CCCCCCC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H29FN4/c25-21-15-13-19(14-16-21)18-29-27-23(24(28-29)20-9-5-4-6-10-20)17-26-22-11-7-2-1-3-8-12-22/h4-6,9-10,13-16,22,26H,1-3,7-8,11-12,17-18H2
InChIKeyAGWVAOUBLOWCAZ-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.34
Rot. Bonds6

About N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine

N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine (PubChem CID 124781657) has the molecular formula C24H29FN4 and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine
PubChem CID124781657
Molecular FormulaC24H29FN4
Molecular Weight392.52 g/mol
Exact Mass392.24
IUPAC NameN-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine
SMILESFc1ccc(Cn2nc(CNC3CCCCCCC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H29FN4/c25-21-15-13-19(14-16-21)18-29-27-23(24(28-29)20-9-5-4-6-10-20)17-26-22-11-7-2-1-3-8-12-22/h4-6,9-10,13-16,22,26H,1-3,7-8,11-12,17-18H2
InChIKeyAGWVAOUBLOWCAZ-UHFFFAOYSA-N
XLogP5.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine?
The IUPAC name of N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine (CID 124781657) is N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine is Fc1ccc(Cn2nc(CNC3CCCCCCC3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine?
The InChIKey is AGWVAOUBLOWCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4/c25-21-15-13-19(14-16-21)18-29-27-23(24(28-29)20-9-5-4-6-10-20)17-26-22-11-7-2-1-3-8-12-22/h4-6,9-10,13-16,22,26H,1-3,7-8,11-12,17-18H2.
What are the key properties of N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine?
N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine has a molecular weight of 392.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclooctanamine is sourced from PubChem (CID 124781657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).