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

C28H31N5O — CID 44819699

IUPACN-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N5O/c34-28(30-21-26(23-12-5-3-6-13-23)24-14-7-4-8-15-24)17-9-1-2-10-19-33-22-27(31-32-33)25-16-11-18-29-20-25/h3-8,11-16,18,20,22,26H,1-2,9-10,17,19,21H2,(H,30,34)
InChIKeyJHQVIALEVWUBNK-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.24
Rot. Bonds12

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

N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide (PubChem CID 44819699) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
PubChem CID44819699
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N5O/c34-28(30-21-26(23-12-5-3-6-13-23)24-14-7-4-8-15-24)17-9-1-2-10-19-33-22-27(31-32-33)25-16-11-18-29-20-25/h3-8,11-16,18,20,22,26H,1-2,9-10,17,19,21H2,(H,30,34)
InChIKeyJHQVIALEVWUBNK-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
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)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The IUPAC name of N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide (CID 44819699) is N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide.
What is the SMILES notation for N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The canonical SMILES for N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide is O=C(CCCCCCn1cc(-c2cccnc2)nn1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The InChIKey is JHQVIALEVWUBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c34-28(30-21-26(23-12-5-3-6-13-23)24-14-7-4-8-15-24)17-9-1-2-10-19-33-22-27(31-32-33)25-16-11-18-29-20-25/h3-8,11-16,18,20,22,26H,1-2,9-10,17,19,21H2,(H,30,34).
What are the key properties of N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide has a molecular weight of 453.59 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide is sourced from PubChem (CID 44819699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).