7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide

C46H52N4O2 — CID 20670437

IUPAC7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide
SMILESN#Cc1ccc(-c2ccc(CCCCCCC(=O)NC3CCCCC3NC(=O)CCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H52N4O2/c47-33-37-21-29-41(30-22-37)39-25-17-35(18-26-39)11-5-1-3-7-15-45(51)49-43-13-9-10-14-44(43)50-46(52)16-8-4-2-6-12-36-19-27-40(28-20-36)42-31-23-38(34-48)24-32-42/h17-32,43-44H,1-16H2,(H,49,51)(H,50,52)
InChIKeyMPABYYSRYWLXAU-UHFFFAOYSA-N
MW692.95 g/mol
LogP9.99
Rot. Bonds18

About 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide

7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide (PubChem CID 20670437) has the molecular formula C46H52N4O2 and a molecular weight of 692.95 g/mol. Its IUPAC name is 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide.

Molecular Properties

Compound Name7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide
PubChem CID20670437
Molecular FormulaC46H52N4O2
Molecular Weight692.95 g/mol
Exact Mass692.41
IUPAC Name7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide
SMILESN#Cc1ccc(-c2ccc(CCCCCCC(=O)NC3CCCCC3NC(=O)CCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H52N4O2/c47-33-37-21-29-41(30-22-37)39-25-17-35(18-26-39)11-5-1-3-7-15-45(51)49-43-13-9-10-14-44(43)50-46(52)16-8-4-2-6-12-36-19-27-40(28-20-36)42-31-23-38(34-48)24-32-42/h17-32,43-44H,1-16H2,(H,49,51)(H,50,52)
InChIKeyMPABYYSRYWLXAU-UHFFFAOYSA-N
XLogP9.99
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide?
The IUPAC name of 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide (CID 20670437) is 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide.
What is the SMILES notation for 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide?
The canonical SMILES for 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide is N#Cc1ccc(-c2ccc(CCCCCCC(=O)NC3CCCCC3NC(=O)CCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide?
The InChIKey is MPABYYSRYWLXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O2/c47-33-37-21-29-41(30-22-37)39-25-17-35(18-26-39)11-5-1-3-7-15-45(51)49-43-13-9-10-14-44(43)50-46(52)16-8-4-2-6-12-36-19-27-40(28-20-36)42-31-23-38(34-48)24-32-42/h17-32,43-44H,1-16H2,(H,49,51)(H,50,52).
What are the key properties of 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide?
7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide has a molecular weight of 692.95 g/mol, XLogP of 9.99, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cyanophenyl)phenyl]-N-[2-[7-[4-(4-cyanophenyl)phenyl]heptanoylamino]cyclohexyl]heptanamide is sourced from PubChem (CID 20670437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).