1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide

C21H30ClN5O — CID 25395891

IUPAC1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide
SMILESCC(C)CN1CCC(CN(C)C(=O)c2cn(Cc3ccccc3Cl)nn2)CC1
InChIInChI=1S/C21H30ClN5O/c1-16(2)12-26-10-8-17(9-11-26)13-25(3)21(28)20-15-27(24-23-20)14-18-6-4-5-7-19(18)22/h4-7,15-17H,8-14H2,1-3H3
InChIKeyDZUCFIGFMVHIGV-UHFFFAOYSA-N
MW403.96 g/mol
LogP3.42
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide (PubChem CID 25395891) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide
PubChem CID25395891
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC Name1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide
SMILESCC(C)CN1CCC(CN(C)C(=O)c2cn(Cc3ccccc3Cl)nn2)CC1
InChIInChI=1S/C21H30ClN5O/c1-16(2)12-26-10-8-17(9-11-26)13-25(3)21(28)20-15-27(24-23-20)14-18-6-4-5-7-19(18)22/h4-7,15-17H,8-14H2,1-3H3
InChIKeyDZUCFIGFMVHIGV-UHFFFAOYSA-N
XLogP3.42
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide (CID 25395891) is 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide is CC(C)CN1CCC(CN(C)C(=O)c2cn(Cc3ccccc3Cl)nn2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide?
The InChIKey is DZUCFIGFMVHIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O/c1-16(2)12-26-10-8-17(9-11-26)13-25(3)21(28)20-15-27(24-23-20)14-18-6-4-5-7-19(18)22/h4-7,15-17H,8-14H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide has a molecular weight of 403.96 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 25395891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).