1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide

C21H30FN5O — CID 45489166

IUPAC1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide
SMILESCCC(c1ccc(F)cc1)n1cc(C(=O)NCCCN2CCC(C)CC2)nn1
InChIInChI=1S/C21H30FN5O/c1-3-20(17-5-7-18(22)8-6-17)27-15-19(24-25-27)21(28)23-11-4-12-26-13-9-16(2)10-14-26/h5-8,15-16,20H,3-4,9-14H2,1-2H3,(H,23,28)
InChIKeyBGEDVDRUMIITAW-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.27
Rot. Bonds8

About 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide

1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide (PubChem CID 45489166) has the molecular formula C21H30FN5O and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide
PubChem CID45489166
Molecular FormulaC21H30FN5O
Molecular Weight387.50 g/mol
Exact Mass387.24
IUPAC Name1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide
SMILESCCC(c1ccc(F)cc1)n1cc(C(=O)NCCCN2CCC(C)CC2)nn1
InChIInChI=1S/C21H30FN5O/c1-3-20(17-5-7-18(22)8-6-17)27-15-19(24-25-27)21(28)23-11-4-12-26-13-9-16(2)10-14-26/h5-8,15-16,20H,3-4,9-14H2,1-2H3,(H,23,28)
InChIKeyBGEDVDRUMIITAW-UHFFFAOYSA-N
XLogP3.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide?
The IUPAC name of 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide (CID 45489166) is 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide?
The canonical SMILES for 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide is CCC(c1ccc(F)cc1)n1cc(C(=O)NCCCN2CCC(C)CC2)nn1.
What is the InChIKey of 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide?
The InChIKey is BGEDVDRUMIITAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O/c1-3-20(17-5-7-18(22)8-6-17)27-15-19(24-25-27)21(28)23-11-4-12-26-13-9-16(2)10-14-26/h5-8,15-16,20H,3-4,9-14H2,1-2H3,(H,23,28).
What are the key properties of 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide?
1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide has a molecular weight of 387.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide is sourced from PubChem (CID 45489166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).