N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide

C26H27N5O — CID 44819696

IUPACN-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H27N5O/c32-26(28-24-15-8-7-14-23(24)21-11-4-3-5-12-21)16-6-1-2-9-18-31-20-25(29-30-31)22-13-10-17-27-19-22/h3-5,7-8,10-15,17,19-20H,1-2,6,9,16,18H2,(H,28,32)
InChIKeyVLWDBGLBKJTNPV-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.60
Rot. Bonds10

About N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide

N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide (PubChem CID 44819696) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide.

Molecular Properties

Compound NameN-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
PubChem CID44819696
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC NameN-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C26H27N5O/c32-26(28-24-15-8-7-14-23(24)21-11-4-3-5-12-21)16-6-1-2-9-18-31-20-25(29-30-31)22-13-10-17-27-19-22/h3-5,7-8,10-15,17,19-20H,1-2,6,9,16,18H2,(H,28,32)
InChIKeyVLWDBGLBKJTNPV-UHFFFAOYSA-N
XLogP5.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.60
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-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The IUPAC name of N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide (CID 44819696) is N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide.
What is the SMILES notation for N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The canonical SMILES for N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide is O=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The InChIKey is VLWDBGLBKJTNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c32-26(28-24-15-8-7-14-23(24)21-11-4-3-5-12-21)16-6-1-2-9-18-31-20-25(29-30-31)22-13-10-17-27-19-22/h3-5,7-8,10-15,17,19-20H,1-2,6,9,16,18H2,(H,28,32).
What are the key properties of N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide has a molecular weight of 425.54 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide is sourced from PubChem (CID 44819696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).