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

C24H28ClN5O — CID 26405790

IUPAC1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCC1CCN(CCc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C24H28ClN5O/c25-22-8-6-21(7-9-22)17-30-18-23(27-28-30)24(31)26-16-20-11-14-29(15-12-20)13-10-19-4-2-1-3-5-19/h1-9,18,20H,10-17H2,(H,26,31)
InChIKeySXBIOMIFUWOHJL-UHFFFAOYSA-N
MW437.98 g/mol
LogP3.66
Rot. Bonds8

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

1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide (PubChem CID 26405790) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide
PubChem CID26405790
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCC1CCN(CCc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C24H28ClN5O/c25-22-8-6-21(7-9-22)17-30-18-23(27-28-30)24(31)26-16-20-11-14-29(15-12-20)13-10-19-4-2-1-3-5-19/h1-9,18,20H,10-17H2,(H,26,31)
InChIKeySXBIOMIFUWOHJL-UHFFFAOYSA-N
XLogP3.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide (CID 26405790) is 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide is O=C(NCC1CCN(CCc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide?
The InChIKey is SXBIOMIFUWOHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O/c25-22-8-6-21(7-9-22)17-30-18-23(27-28-30)24(31)26-16-20-11-14-29(15-12-20)13-10-19-4-2-1-3-5-19/h1-9,18,20H,10-17H2,(H,26,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide has a molecular weight of 437.98 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 26405790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).