2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate

C52H68F3N5O11 — CID 149040002

About 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate

2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate (PubChem CID 149040002) has the molecular formula C52H68F3N5O11 and a molecular weight of 996.13 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate
• PubChem CID: 149040002
• Molecular Formula: C52H68F3N5O11
• Molecular Weight: 996.13 g/mol
• Exact Mass: 995.49
• IUPAC Name: 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate
• SMILES: CCN(CC)c1ccc(NC(=O)c2cccc(COCCOCCOCCOCCOCCOCCOC(=O)CCCN3CCOCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C52H68F3N5O11/c1-3-60(4-2)45-13-14-47(46(37-45)48-36-43(15-16-56-48)50(62)57-38-40-8-6-11-44(35-40)52(53,54)55)58-51(63)42-10-5-9-41(34-42)39-70-31-30-68-27-26-66-23-22-65-24-25-67-28-29-69-32-33-71-49(61)12-7-17-59-18-20-64-21-19-59/h5-6,8-11,13-16,34-37H,3-4,7,12,17-33,38-39H2,1-2H3,(H,57,62)(H,58,63)
• InChIKey: QHJRVIFKPZDADZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 168.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.13
LogP ≤ 5	7.05
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 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate (CID 149040002) is 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate is CCN(CC)c1ccc(NC(=O)c2cccc(COCCOCCOCCOCCOCCOCCOC(=O)CCCN3CCOCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate?

The InChIKey is QHJRVIFKPZDADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68F3N5O11/c1-3-60(4-2)45-13-14-47(46(37-45)48-36-43(15-16-56-48)50(62)57-38-40-8-6-11-44(35-40)52(53,54)55)58-51(63)42-10-5-9-41(34-42)39-70-31-30-68-27-26-66-23-22-65-24-25-67-28-29-69-32-33-71-49(61)12-7-17-59-18-20-64-21-19-59/h5-6,8-11,13-16,34-37H,3-4,7,12,17-33,38-39H2,1-2H3,(H,57,62)(H,58,63).

What are the key properties of 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate?

2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate has a molecular weight of 996.13 g/mol, XLogP of 7.05, 33 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-morpholin-4-ylbutanoate is sourced from PubChem (CID 149040002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).