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

C53H63F3N6O8 — CID 86705993

IUPAC2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-(4-hydroxyphenyl)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(O)cc4)CC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C53H63F3N6O8/c1-3-60(4-2)45-15-18-48(47(37-45)49-36-42(19-21-57-49)51(65)58-38-40-9-6-12-43(35-40)53(54,55)56)59-52(66)41-11-5-8-39(34-41)10-7-26-67-28-30-69-32-33-70-31-29-68-27-20-50(64)62-24-22-61(23-25-62)44-13-16-46(63)17-14-44/h5-6,8-9,11-19,21,34-37,63H,3-4,7,10,20,22-33,38H2,1-2H3,(H,58,65)(H,59,66)
InChIKeyYCSLLEDXPQZNSA-UHFFFAOYSA-N
MW969.11 g/mol
LogP8.24
Rot. Bonds26

About 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-(4-hydroxyphenyl)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-hydroxyphenyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 86705993) has the molecular formula C53H63F3N6O8 and a molecular weight of 969.11 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-(4-hydroxyphenyl)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-hydroxyphenyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID86705993
Molecular FormulaC53H63F3N6O8
Molecular Weight969.11 g/mol
Exact Mass968.47
IUPAC Name2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-(4-hydroxyphenyl)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(O)cc4)CC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C53H63F3N6O8/c1-3-60(4-2)45-15-18-48(47(37-45)49-36-42(19-21-57-49)51(65)58-38-40-9-6-12-43(35-40)53(54,55)56)59-52(66)41-11-5-8-39(34-41)10-7-26-67-28-30-69-32-33-70-31-29-68-27-20-50(64)62-24-22-61(23-25-62)44-13-16-46(63)17-14-44/h5-6,8-9,11-19,21,34-37,63H,3-4,7,10,20,22-33,38H2,1-2H3,(H,58,65)(H,59,66)
InChIKeyYCSLLEDXPQZNSA-UHFFFAOYSA-N
XLogP8.24
TPSA155.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.11
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 86705993) is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(O)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-hydroxyphenyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is YCSLLEDXPQZNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63F3N6O8/c1-3-60(4-2)45-15-18-48(47(37-45)49-36-42(19-21-57-49)51(65)58-38-40-9-6-12-43(35-40)53(54,55)56)59-52(66)41-11-5-8-39(34-41)10-7-26-67-28-30-69-32-33-70-31-29-68-27-20-50(64)62-24-22-61(23-25-62)44-13-16-46(63)17-14-44/h5-6,8-9,11-19,21,34-37,63H,3-4,7,10,20,22-33,38H2,1-2H3,(H,58,65)(H,59,66).
What are the key properties of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-(4-hydroxyphenyl)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-hydroxyphenyl)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 969.11 g/mol, XLogP of 8.24, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-(4-hydroxyphenyl)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 86705993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).