1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide

C26H25N3O2 — CID 24816682

IUPAC1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide
SMILESC#Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cc1
InChIInChI=1S/C26H25N3O2/c1-2-20-8-10-21(11-9-20)19-29-16-14-22(15-17-29)26(30)28-23-12-13-25(27-18-23)31-24-6-4-3-5-7-24/h1,3-13,18,22H,14-17,19H2,(H,28,30)
InChIKeyXILCLZKCMATHRS-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.71
Rot. Bonds6

About 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide

1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide (PubChem CID 24816682) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide
PubChem CID24816682
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide
SMILESC#Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cc1
InChIInChI=1S/C26H25N3O2/c1-2-20-8-10-21(11-9-20)19-29-16-14-22(15-17-29)26(30)28-23-12-13-25(27-18-23)31-24-6-4-3-5-7-24/h1,3-13,18,22H,14-17,19H2,(H,28,30)
InChIKeyXILCLZKCMATHRS-UHFFFAOYSA-N
XLogP4.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide (CID 24816682) is 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide is C#Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cc1.
What is the InChIKey of 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide?
The InChIKey is XILCLZKCMATHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-2-20-8-10-21(11-9-20)19-29-16-14-22(15-17-29)26(30)28-23-12-13-25(27-18-23)31-24-6-4-3-5-7-24/h1,3-13,18,22H,14-17,19H2,(H,28,30).
What are the key properties of 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide?
1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethynylphenyl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 24816682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).