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

C29H33N5O — CID 44819700

IUPACN-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESO=C(CCCCCCCn1cc(-c2cccnc2)nn1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33N5O/c35-29(31-22-27(24-13-6-4-7-14-24)25-15-8-5-9-16-25)18-10-2-1-3-11-20-34-23-28(32-33-34)26-17-12-19-30-21-26/h4-9,12-17,19,21,23,27H,1-3,10-11,18,20,22H2,(H,31,35)
InChIKeyBNPRCXRHHVAKNB-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.63
Rot. Bonds13

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

N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (PubChem CID 44819700) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
PubChem CID44819700
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC NameN-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
SMILESO=C(CCCCCCCn1cc(-c2cccnc2)nn1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33N5O/c35-29(31-22-27(24-13-6-4-7-14-24)25-15-8-5-9-16-25)18-10-2-1-3-11-20-34-23-28(32-33-34)26-17-12-19-30-21-26/h4-9,12-17,19,21,23,27H,1-3,10-11,18,20,22H2,(H,31,35)
InChIKeyBNPRCXRHHVAKNB-UHFFFAOYSA-N
XLogP5.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.63
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-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The IUPAC name of N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide (CID 44819700) is N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide.
What is the SMILES notation for N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The canonical SMILES for N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is O=C(CCCCCCCn1cc(-c2cccnc2)nn1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
The InChIKey is BNPRCXRHHVAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c35-29(31-22-27(24-13-6-4-7-14-24)25-15-8-5-9-16-25)18-10-2-1-3-11-20-34-23-28(32-33-34)26-17-12-19-30-21-26/h4-9,12-17,19,21,23,27H,1-3,10-11,18,20,22H2,(H,31,35).
What are the key properties of N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide?
N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide has a molecular weight of 467.62 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide is sourced from PubChem (CID 44819700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).