1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide

C23H26FN5O2 — CID 56523557

IUPAC1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C3CCCN(Cc4cccc(F)c4)C3)n2)cc1
InChIInChI=1S/C23H26FN5O2/c1-31-20-9-7-17(8-10-20)22-26-21(27-28-22)13-25-23(30)18-5-3-11-29(15-18)14-16-4-2-6-19(24)12-16/h2,4,6-10,12,18H,3,5,11,13-15H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyOYEQZLMLUNJDRE-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.15
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide

1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 56523557) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID56523557
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C3CCCN(Cc4cccc(F)c4)C3)n2)cc1
InChIInChI=1S/C23H26FN5O2/c1-31-20-9-7-17(8-10-20)22-26-21(27-28-22)13-25-23(30)18-5-3-11-29(15-18)14-16-4-2-6-19(24)12-16/h2,4,6-10,12,18H,3,5,11,13-15H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyOYEQZLMLUNJDRE-UHFFFAOYSA-N
XLogP3.15
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (CID 56523557) is 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is COc1ccc(-c2n[nH]c(CNC(=O)C3CCCN(Cc4cccc(F)c4)C3)n2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is OYEQZLMLUNJDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-31-20-9-7-17(8-10-20)22-26-21(27-28-22)13-25-23(30)18-5-3-11-29(15-18)14-16-4-2-6-19(24)12-16/h2,4,6-10,12,18H,3,5,11,13-15H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56523557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).