2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide

C27H29N5O — CID 86298751

IUPAC2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H29N5O/c33-27(25-16-8-7-15-24(25)22-12-5-4-6-13-22)29-18-9-2-1-3-10-19-32-21-26(30-31-32)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H,29,33)
InChIKeyWHPQEOJGGBKHCT-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.39
Rot. Bonds11

About 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide

2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (PubChem CID 86298751) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.

Molecular Properties

Compound Name2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
PubChem CID86298751
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H29N5O/c33-27(25-16-8-7-15-24(25)22-12-5-4-6-13-22)29-18-9-2-1-3-10-19-32-21-26(30-31-32)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H,29,33)
InChIKeyWHPQEOJGGBKHCT-UHFFFAOYSA-N
XLogP5.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The IUPAC name of 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (CID 86298751) is 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.
What is the SMILES notation for 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The canonical SMILES for 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The InChIKey is WHPQEOJGGBKHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c33-27(25-16-8-7-15-24(25)22-12-5-4-6-13-22)29-18-9-2-1-3-10-19-32-21-26(30-31-32)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H,29,33).
What are the key properties of 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is sourced from PubChem (CID 86298751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).