2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C68H92F3N7O17S — CID 86705996

IUPAC2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCNS(=O)(=O)c3ccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCOC)C(=O)C4)cc3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C68H92F3N7O17S/c1-4-76(5-2)59-16-19-62(61(50-59)63-49-57(20-21-72-63)65(80)73-51-54-10-7-13-58(48-54)68(69,70)71)75-66(81)56-12-6-9-53(47-56)11-8-26-86-31-34-90-39-40-91-35-32-87-27-22-74-96(83,84)60-17-14-55(15-18-60)67(82)78-24-23-77(64(79)52-78)25-28-88-33-36-92-41-42-94-45-46-95-44-43-93-38-37-89-30-29-85-3/h6-7,9-10,12-21,47-50,74H,4-5,8,11,22-46,51-52H2,1-3H3,(H,73,80)(H,75,81)
InChIKeyUXJDBUFIYLWBBI-UHFFFAOYSA-N
MW1368.58 g/mol
LogP6.80
Rot. Bonds49

About 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 86705996) has the molecular formula C68H92F3N7O17S and a molecular weight of 1368.58 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID86705996
Molecular FormulaC68H92F3N7O17S
Molecular Weight1368.58 g/mol
Exact Mass1367.62
IUPAC Name2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCNS(=O)(=O)c3ccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCOC)C(=O)C4)cc3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C68H92F3N7O17S/c1-4-76(5-2)59-16-19-62(61(50-59)63-49-57(20-21-72-63)65(80)73-51-54-10-7-13-58(48-54)68(69,70)71)75-66(81)56-12-6-9-53(47-56)11-8-26-86-31-34-90-39-40-91-35-32-87-27-22-74-96(83,84)60-17-14-55(15-18-60)67(82)78-24-23-77(64(79)52-78)25-28-88-33-36-92-41-42-94-45-46-95-44-43-93-38-37-89-30-29-85-3/h6-7,9-10,12-21,47-50,74H,4-5,8,11,22-46,51-52H2,1-3H3,(H,73,80)(H,75,81)
InChIKeyUXJDBUFIYLWBBI-UHFFFAOYSA-N
XLogP6.80
TPSA262.65 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds49
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.58
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 86705996) is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCNS(=O)(=O)c3ccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCOC)C(=O)C4)cc3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is UXJDBUFIYLWBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92F3N7O17S/c1-4-76(5-2)59-16-19-62(61(50-59)63-49-57(20-21-72-63)65(80)73-51-54-10-7-13-58(48-54)68(69,70)71)75-66(81)56-12-6-9-53(47-56)11-8-26-86-31-34-90-39-40-91-35-32-87-27-22-74-96(83,84)60-17-14-55(15-18-60)67(82)78-24-23-77(64(79)52-78)25-28-88-33-36-92-41-42-94-45-46-95-44-43-93-38-37-89-30-29-85-3/h6-7,9-10,12-21,47-50,74H,4-5,8,11,22-46,51-52H2,1-3H3,(H,73,80)(H,75,81).
What are the key properties of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 1368.58 g/mol, XLogP of 6.80, 49 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[[4-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazine-1-carbonyl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 86705996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).