2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C51H69F3N4O11 — CID 87061086

IUPAC2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCCN(CCC)c1ccc(NC(=O)c2cccc(COCCOCCOCCOCCOCCOCCOCCOCCOC)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C51H69F3N4O11/c1-4-16-58(17-5-2)45-12-13-47(46(37-45)48-36-43(14-15-55-48)49(59)56-38-40-8-7-11-44(35-40)51(52,53)54)57-50(60)42-10-6-9-41(34-42)39-69-33-32-68-31-30-67-29-28-66-27-26-65-25-24-64-23-22-63-21-20-62-19-18-61-3/h6-15,34-37H,4-5,16-33,38-39H2,1-3H3,(H,56,59)(H,57,60)
InChIKeyPEHAMLVPIBJPEL-UHFFFAOYSA-N
MW971.12 g/mol
LogP7.86
Rot. Bonds37

About 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 87061086) has the molecular formula C51H69F3N4O11 and a molecular weight of 971.12 g/mol. Its IUPAC name is 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID87061086
Molecular FormulaC51H69F3N4O11
Molecular Weight971.12 g/mol
Exact Mass970.49
IUPAC Name2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCCN(CCC)c1ccc(NC(=O)c2cccc(COCCOCCOCCOCCOCCOCCOCCOCCOC)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C51H69F3N4O11/c1-4-16-58(17-5-2)45-12-13-47(46(37-45)48-36-43(14-15-55-48)49(59)56-38-40-8-7-11-44(35-40)51(52,53)54)57-50(60)42-10-6-9-41(34-42)39-69-33-32-68-31-30-67-29-28-66-27-26-65-25-24-64-23-22-63-21-20-62-19-18-61-3/h6-15,34-37H,4-5,16-33,38-39H2,1-3H3,(H,56,59)(H,57,60)
InChIKeyPEHAMLVPIBJPEL-UHFFFAOYSA-N
XLogP7.86
TPSA157.40 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.12
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 87061086) is 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCCN(CCC)c1ccc(NC(=O)c2cccc(COCCOCCOCCOCCOCCOCCOCCOCCOC)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is PEHAMLVPIBJPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69F3N4O11/c1-4-16-58(17-5-2)45-12-13-47(46(37-45)48-36-43(14-15-55-48)49(59)56-38-40-8-7-11-44(35-40)51(52,53)54)57-50(60)42-10-6-9-41(34-42)39-69-33-32-68-31-30-67-29-28-66-27-26-65-25-24-64-23-22-63-21-20-62-19-18-61-3/h6-15,34-37H,4-5,16-33,38-39H2,1-3H3,(H,56,59)(H,57,60).
What are the key properties of 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 971.12 g/mol, XLogP of 7.86, 37 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 87061086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).