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

C26H27N5O2 — CID 44819875

IUPACN-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C26H27N5O2/c32-26(28-23-14-7-8-15-25(23)33-22-12-4-3-5-13-22)16-6-1-2-9-18-31-20-24(29-30-31)21-11-10-17-27-19-21/h3-5,7-8,10-15,17,19-20H,1-2,6,9,16,18H2,(H,28,32)
InChIKeyBOWRJMOJYLNMFM-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.72
Rot. Bonds11

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

N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide (PubChem CID 44819875) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide.

Molecular Properties

Compound NameN-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
PubChem CID44819875
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C26H27N5O2/c32-26(28-23-14-7-8-15-25(23)33-22-12-4-3-5-13-22)16-6-1-2-9-18-31-20-24(29-30-31)21-11-10-17-27-19-21/h3-5,7-8,10-15,17,19-20H,1-2,6,9,16,18H2,(H,28,32)
InChIKeyBOWRJMOJYLNMFM-UHFFFAOYSA-N
XLogP5.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.72
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)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The IUPAC name of N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide (CID 44819875) is N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide.
What is the SMILES notation for N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The canonical SMILES for N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide is O=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The InChIKey is BOWRJMOJYLNMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c32-26(28-23-14-7-8-15-25(23)33-22-12-4-3-5-13-22)16-6-1-2-9-18-31-20-24(29-30-31)21-11-10-17-27-19-21/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-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide has a molecular weight of 441.54 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide is sourced from PubChem (CID 44819875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).