3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide

C38H47F3N4O6 — CID 51357054

IUPAC3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide
SMILESCN1CCC(c2ccccc2)(c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)CCC(F)(F)F)ccc2O)CC1
InChIInChI=1S/C38H47F3N4O6/c1-44-19-14-37(15-20-44,29-5-3-2-4-6-29)30-25-27(7-9-31(30)46)12-23-50-24-13-34(49)45(21-16-38(39,40)41)22-18-42-17-11-28-8-10-32(47)35-36(28)51-26-33(48)43-35/h2-10,25,42,46-47H,11-24,26H2,1H3,(H,43,48)
InChIKeyHEJBZZZIDHKSSB-UHFFFAOYSA-N
MW712.81 g/mol
LogP5.00
Rot. Bonds16

About 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide

3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 51357054) has the molecular formula C38H47F3N4O6 and a molecular weight of 712.81 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

Compound Name3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide
PubChem CID51357054
Molecular FormulaC38H47F3N4O6
Molecular Weight712.81 g/mol
Exact Mass712.34
IUPAC Name3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide
SMILESCN1CCC(c2ccccc2)(c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)CCC(F)(F)F)ccc2O)CC1
InChIInChI=1S/C38H47F3N4O6/c1-44-19-14-37(15-20-44,29-5-3-2-4-6-29)30-25-27(7-9-31(30)46)12-23-50-24-13-34(49)45(21-16-38(39,40)41)22-18-42-17-11-28-8-10-32(47)35-36(28)51-26-33(48)43-35/h2-10,25,42,46-47H,11-24,26H2,1H3,(H,43,48)
InChIKeyHEJBZZZIDHKSSB-UHFFFAOYSA-N
XLogP5.00
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide?
The IUPAC name of 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide (CID 51357054) is 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide.
What is the SMILES notation for 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide?
The canonical SMILES for 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide is CN1CCC(c2ccccc2)(c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)CCC(F)(F)F)ccc2O)CC1.
What is the InChIKey of 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide?
The InChIKey is HEJBZZZIDHKSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N4O6/c1-44-19-14-37(15-20-44,29-5-3-2-4-6-29)30-25-27(7-9-31(30)46)12-23-50-24-13-34(49)45(21-16-38(39,40)41)22-18-42-17-11-28-8-10-32(47)35-36(28)51-26-33(48)43-35/h2-10,25,42,46-47H,11-24,26H2,1H3,(H,43,48).
What are the key properties of 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide?
3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 712.81 g/mol, XLogP of 5.00, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide is sourced from PubChem (CID 51357054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).