N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide

C28H31N5O — CID 44819873

IUPACN-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESO=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C28H31N5O/c34-28(30-26-16-9-8-14-24(26)20-23-12-5-4-6-13-23)17-7-2-1-3-10-19-33-22-27(31-32-33)25-15-11-18-29-21-25/h4-6,8-9,11-16,18,21-22H,1-3,7,10,17,19-20H2,(H,30,34)
InChIKeyFVSKSOSEQFENDH-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.91
Rot. Bonds12

About N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide

N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (PubChem CID 44819873) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.

Molecular Properties

Compound NameN-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
PubChem CID44819873
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESO=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C28H31N5O/c34-28(30-26-16-9-8-14-24(26)20-23-12-5-4-6-13-23)17-7-2-1-3-10-19-33-22-27(31-32-33)25-15-11-18-29-21-25/h4-6,8-9,11-16,18,21-22H,1-3,7,10,17,19-20H2,(H,30,34)
InChIKeyFVSKSOSEQFENDH-UHFFFAOYSA-N
XLogP5.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.91
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 N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The IUPAC name of N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (CID 44819873) is N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.
What is the SMILES notation for N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The canonical SMILES for N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is O=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The InChIKey is FVSKSOSEQFENDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c34-28(30-26-16-9-8-14-24(26)20-23-12-5-4-6-13-23)17-7-2-1-3-10-19-33-22-27(31-32-33)25-15-11-18-29-21-25/h4-6,8-9,11-16,18,21-22H,1-3,7,10,17,19-20H2,(H,30,34).
What are the key properties of N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide has a molecular weight of 453.59 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is sourced from PubChem (CID 44819873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).