2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

C24H27FN4 — CID 124781627

IUPAC2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESFc1ccccc1Cn1nc(CNCCC2=CCCCC2)c(-c2ccccc2)n1
InChIInChI=1S/C24H27FN4/c25-22-14-8-7-13-21(22)18-29-27-23(24(28-29)20-11-5-2-6-12-20)17-26-16-15-19-9-3-1-4-10-19/h2,5-9,11-14,26H,1,3-4,10,15-18H2
InChIKeyABRAMNIITQDMIG-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.11
Rot. Bonds8

About 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 124781627) has the molecular formula C24H27FN4 and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
PubChem CID124781627
Molecular FormulaC24H27FN4
Molecular Weight390.51 g/mol
Exact Mass390.22
IUPAC Name2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESFc1ccccc1Cn1nc(CNCCC2=CCCCC2)c(-c2ccccc2)n1
InChIInChI=1S/C24H27FN4/c25-22-14-8-7-13-21(22)18-29-27-23(24(28-29)20-11-5-2-6-12-20)17-26-16-15-19-9-3-1-4-10-19/h2,5-9,11-14,26H,1,3-4,10,15-18H2
InChIKeyABRAMNIITQDMIG-UHFFFAOYSA-N
XLogP5.11
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 124781627) is 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is Fc1ccccc1Cn1nc(CNCCC2=CCCCC2)c(-c2ccccc2)n1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The InChIKey is ABRAMNIITQDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4/c25-22-14-8-7-13-21(22)18-29-27-23(24(28-29)20-11-5-2-6-12-20)17-26-16-15-19-9-3-1-4-10-19/h2,5-9,11-14,26H,1,3-4,10,15-18H2.
What are the key properties of 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 390.51 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 124781627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).