N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide

C28H31N5O — CID 44819698

IUPACN-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
SMILESO=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C28H31N5O/c34-28(30-26-17-10-9-16-25(26)23-13-6-5-7-14-23)18-8-3-1-2-4-11-20-33-22-27(31-32-33)24-15-12-19-29-21-24/h5-7,9-10,12-17,19,21-22H,1-4,8,11,18,20H2,(H,30,34)
InChIKeyVRGPAIVGYBPUKK-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.38
Rot. Bonds12

About N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide

N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide (PubChem CID 44819698) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide.

Molecular Properties

Compound NameN-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
PubChem CID44819698
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
SMILESO=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C28H31N5O/c34-28(30-26-17-10-9-16-25(26)23-13-6-5-7-14-23)18-8-3-1-2-4-11-20-33-22-27(31-32-33)24-15-12-19-29-21-24/h5-7,9-10,12-17,19,21-22H,1-4,8,11,18,20H2,(H,30,34)
InChIKeyVRGPAIVGYBPUKK-UHFFFAOYSA-N
XLogP6.38
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 ≤ 56.38
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)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The IUPAC name of N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide (CID 44819698) is N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide.
What is the SMILES notation for N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The canonical SMILES for N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide is O=C(CCCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
The InChIKey is VRGPAIVGYBPUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c34-28(30-26-17-10-9-16-25(26)23-13-6-5-7-14-23)18-8-3-1-2-4-11-20-33-22-27(31-32-33)24-15-12-19-29-21-24/h5-7,9-10,12-17,19,21-22H,1-4,8,11,18,20H2,(H,30,34).
What are the key properties of N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide?
N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide has a molecular weight of 453.59 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide is sourced from PubChem (CID 44819698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).