N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide

C23H26ClN5O — CID 42594133

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)c1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C23H26ClN5O/c24-21-8-4-7-20(13-21)16-29-17-22(26-27-29)23(30)25-14-18-9-11-28(12-10-18)15-19-5-2-1-3-6-19/h1-8,13,17-18H,9-12,14-16H2,(H,25,30)
InChIKeyLMMXCOUUSOBOAF-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.62
Rot. Bonds7

About N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide

N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide (PubChem CID 42594133) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide
PubChem CID42594133
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)c1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C23H26ClN5O/c24-21-8-4-7-20(13-21)16-29-17-22(26-27-29)23(30)25-14-18-9-11-28(12-10-18)15-19-5-2-1-3-6-19/h1-8,13,17-18H,9-12,14-16H2,(H,25,30)
InChIKeyLMMXCOUUSOBOAF-UHFFFAOYSA-N
XLogP3.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide (CID 42594133) is N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide is O=C(NCC1CCN(Cc2ccccc2)CC1)c1cn(Cc2cccc(Cl)c2)nn1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is LMMXCOUUSOBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c24-21-8-4-7-20(13-21)16-29-17-22(26-27-29)23(30)25-14-18-9-11-28(12-10-18)15-19-5-2-1-3-6-19/h1-8,13,17-18H,9-12,14-16H2,(H,25,30).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide?
N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 423.95 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-1-[(3-chlorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 42594133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).