1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide

C53H73F3N6O11 — CID 87061130

About 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide

1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 87061130) has the molecular formula C53H73F3N6O11 and a molecular weight of 1027.19 g/mol. Its IUPAC name is 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
• PubChem CID: 87061130
• Molecular Formula: C53H73F3N6O11
• Molecular Weight: 1027.19 g/mol
• Exact Mass: 1026.53
• IUPAC Name: 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN(CCOC)CCOCCOCCOCCOCCOCCOCCOC)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C53H73F3N6O11/c1-6-62(7-2)46-14-15-48(47(39-46)49-38-43(16-17-57-49)50(63)58-40-41-10-8-13-45(36-41)53(54,55)56)59-51(64)42-11-9-12-44(37-42)52(65)60(3)18-19-61(20-22-66-4)21-23-68-26-27-70-30-31-72-34-35-73-33-32-71-29-28-69-25-24-67-5/h8-17,36-39H,6-7,18-35,40H2,1-5H3,(H,58,63)(H,59,64)
• InChIKey: RNNMUVZCCHWISU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 171.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.19
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide (CID 87061130) is 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN(CCOC)CCOCCOCCOCCOCCOCCOCCOC)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

The InChIKey is RNNMUVZCCHWISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H73F3N6O11/c1-6-62(7-2)46-14-15-48(47(39-46)49-38-43(16-17-57-49)50(63)58-40-41-10-8-13-45(36-41)53(54,55)56)59-51(64)42-11-9-12-44(37-42)52(65)60(3)18-19-61(20-22-66-4)21-23-68-26-27-70-30-31-72-34-35-73-33-32-71-29-28-69-25-24-67-5/h8-17,36-39H,6-7,18-35,40H2,1-5H3,(H,58,63)(H,59,64).

What are the key properties of 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 1027.19 g/mol, XLogP of 6.56, 37 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 87061130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).