2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C60H77F3N6O11 — CID 87924294

IUPAC2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)N3CCN(c4ccc(OCCOCCOCCOC)cc4)CC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C60H77F3N6O11/c1-4-67(5-2)52-16-19-55(54(44-52)56-43-49(20-22-64-56)58(71)65-45-47-10-7-13-50(42-47)60(61,62)63)66-59(72)48-12-6-9-46(41-48)11-8-27-74-31-33-77-36-37-78-34-32-75-28-21-57(70)69-25-23-68(24-26-69)51-14-17-53(18-15-51)80-40-39-79-38-35-76-30-29-73-3/h6-7,9-10,12-20,22,41-44H,4-5,8,11,21,23-40,45H2,1-3H3,(H,65,71)(H,66,72)
InChIKeyBXJCTBFKQQVMFI-UHFFFAOYSA-N
MW1115.30 g/mol
LogP8.59
Rot. Bonds36

About 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 87924294) has the molecular formula C60H77F3N6O11 and a molecular weight of 1115.30 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID87924294
Molecular FormulaC60H77F3N6O11
Molecular Weight1115.30 g/mol
Exact Mass1114.56
IUPAC Name2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)N3CCN(c4ccc(OCCOCCOCCOC)cc4)CC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C60H77F3N6O11/c1-4-67(5-2)52-16-19-55(54(44-52)56-43-49(20-22-64-56)58(71)65-45-47-10-7-13-50(42-47)60(61,62)63)66-59(72)48-12-6-9-46(41-48)11-8-27-74-31-33-77-36-37-78-34-32-75-28-21-57(70)69-25-23-68(24-26-69)51-14-17-53(18-15-51)80-40-39-79-38-35-76-30-29-73-3/h6-7,9-10,12-20,22,41-44H,4-5,8,11,21,23-40,45H2,1-3H3,(H,65,71)(H,66,72)
InChIKeyBXJCTBFKQQVMFI-UHFFFAOYSA-N
XLogP8.59
TPSA171.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.30
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 87924294) is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)N3CCN(c4ccc(OCCOCCOCCOC)cc4)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-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is BXJCTBFKQQVMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H77F3N6O11/c1-4-67(5-2)52-16-19-55(54(44-52)56-43-49(20-22-64-56)58(71)65-45-47-10-7-13-50(42-47)60(61,62)63)66-59(72)48-12-6-9-46(41-48)11-8-27-74-31-33-77-36-37-78-34-32-75-28-21-57(70)69-25-23-68(24-26-69)51-14-17-53(18-15-51)80-40-39-79-38-35-76-30-29-73-3/h6-7,9-10,12-20,22,41-44H,4-5,8,11,21,23-40,45H2,1-3H3,(H,65,71)(H,66,72).
What are the key properties of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 1115.30 g/mol, XLogP of 8.59, 36 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 87924294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).