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

C27H29N5O — CID 44819697

IUPACN-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESO=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C27H29N5O/c33-27(29-25-16-9-8-15-24(25)22-12-5-4-6-13-22)17-7-2-1-3-10-19-32-21-26(30-31-32)23-14-11-18-28-20-23/h4-6,8-9,11-16,18,20-21H,1-3,7,10,17,19H2,(H,29,33)
InChIKeySJOLTIOPWDLDEB-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.99
Rot. Bonds11

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

N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (PubChem CID 44819697) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.

Molecular Properties

Compound NameN-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
PubChem CID44819697
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC NameN-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESO=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C27H29N5O/c33-27(29-25-16-9-8-15-24(25)22-12-5-4-6-13-22)17-7-2-1-3-10-19-32-21-26(30-31-32)23-14-11-18-28-20-23/h4-6,8-9,11-16,18,20-21H,1-3,7,10,17,19H2,(H,29,33)
InChIKeySJOLTIOPWDLDEB-UHFFFAOYSA-N
XLogP5.99
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 ≤ 55.99
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)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The IUPAC name of N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (CID 44819697) is N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.
What is the SMILES notation for N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The canonical SMILES for N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is O=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The InChIKey is SJOLTIOPWDLDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c33-27(29-25-16-9-8-15-24(25)22-12-5-4-6-13-22)17-7-2-1-3-10-19-32-21-26(30-31-32)23-14-11-18-28-20-23/h4-6,8-9,11-16,18,20-21H,1-3,7,10,17,19H2,(H,29,33).
What are the key properties of N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide has a molecular weight of 439.56 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is sourced from PubChem (CID 44819697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).