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

C21H28ClN5O — CID 42095805

IUPAC1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide
SMILESO=C(NCC1CCN(C2CCCC2)CC1)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C21H28ClN5O/c22-19-8-4-1-5-17(19)14-27-15-20(24-25-27)21(28)23-13-16-9-11-26(12-10-16)18-6-2-3-7-18/h1,4-5,8,15-16,18H,2-3,6-7,9-14H2,(H,23,28)
InChIKeyFHDIBWOSKOJZDW-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.36
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide (PubChem CID 42095805) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide
PubChem CID42095805
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide
SMILESO=C(NCC1CCN(C2CCCC2)CC1)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C21H28ClN5O/c22-19-8-4-1-5-17(19)14-27-15-20(24-25-27)21(28)23-13-16-9-11-26(12-10-16)18-6-2-3-7-18/h1,4-5,8,15-16,18H,2-3,6-7,9-14H2,(H,23,28)
InChIKeyFHDIBWOSKOJZDW-UHFFFAOYSA-N
XLogP3.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide (CID 42095805) is 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide is O=C(NCC1CCN(C2CCCC2)CC1)c1cn(Cc2ccccc2Cl)nn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide?
The InChIKey is FHDIBWOSKOJZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c22-19-8-4-1-5-17(19)14-27-15-20(24-25-27)21(28)23-13-16-9-11-26(12-10-16)18-6-2-3-7-18/h1,4-5,8,15-16,18H,2-3,6-7,9-14H2,(H,23,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 401.94 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[(1-cyclopentylpiperidin-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 42095805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).