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

C27H29N5O2 — CID 44819876

IUPACN-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESO=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C27H29N5O2/c33-27(29-24-15-8-9-16-26(24)34-23-13-5-4-6-14-23)17-7-2-1-3-10-19-32-21-25(30-31-32)22-12-11-18-28-20-22/h4-6,8-9,11-16,18,20-21H,1-3,7,10,17,19H2,(H,29,33)
InChIKeyKCLCVKQDUQQVIL-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.11
Rot. Bonds12

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

N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (PubChem CID 44819876) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.

Molecular Properties

Compound NameN-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
PubChem CID44819876
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESO=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C27H29N5O2/c33-27(29-24-15-8-9-16-26(24)34-23-13-5-4-6-14-23)17-7-2-1-3-10-19-32-21-25(30-31-32)22-12-11-18-28-20-22/h4-6,8-9,11-16,18,20-21H,1-3,7,10,17,19H2,(H,29,33)
InChIKeyKCLCVKQDUQQVIL-UHFFFAOYSA-N
XLogP6.11
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The IUPAC name of N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (CID 44819876) is N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.
What is the SMILES notation for N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The canonical SMILES for N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is O=C(CCCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The InChIKey is KCLCVKQDUQQVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-27(29-24-15-8-9-16-26(24)34-23-13-5-4-6-14-23)17-7-2-1-3-10-19-32-21-25(30-31-32)22-12-11-18-28-20-22/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-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide has a molecular weight of 455.56 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is sourced from PubChem (CID 44819876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).