3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C33H40F8N4O6 — CID 158605287

IUPAC3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1ccc(F)c(F)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H40F2N4O4.C4F6O2/c1-3-4-5-20(2)35(27(38)12-15-32-13-10-21-6-8-23(30)24(31)18-21)17-16-33-14-11-22-7-9-25(36)28-29(22)39-19-26(37)34-28;5-3(6,7)1(11)2(12)4(8,9)10/h6-9,18,20,32-33,36H,3-5,10-17,19H2,1-2H3,(H,34,37);/t20-;/m1./s1
InChIKeyHWDKJGDJEJBNBF-VEIFNGETSA-N
MW740.69 g/mol
LogP5.01
Rot. Bonds17

About 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158605287) has the molecular formula C33H40F8N4O6 and a molecular weight of 740.69 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158605287
Molecular FormulaC33H40F8N4O6
Molecular Weight740.69 g/mol
Exact Mass740.28
IUPAC Name3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1ccc(F)c(F)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H40F2N4O4.C4F6O2/c1-3-4-5-20(2)35(27(38)12-15-32-13-10-21-6-8-23(30)24(31)18-21)17-16-33-14-11-22-7-9-25(36)28-29(22)39-19-26(37)34-28;5-3(6,7)1(11)2(12)4(8,9)10/h6-9,18,20,32-33,36H,3-5,10-17,19H2,1-2H3,(H,34,37);/t20-;/m1./s1
InChIKeyHWDKJGDJEJBNBF-VEIFNGETSA-N
XLogP5.01
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.69
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158605287) is 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1ccc(F)c(F)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is HWDKJGDJEJBNBF-VEIFNGETSA-N. The full InChI is InChI=1S/C29H40F2N4O4.C4F6O2/c1-3-4-5-20(2)35(27(38)12-15-32-13-10-21-6-8-23(30)24(31)18-21)17-16-33-14-11-22-7-9-25(36)28-29(22)39-19-26(37)34-28;5-3(6,7)1(11)2(12)4(8,9)10/h6-9,18,20,32-33,36H,3-5,10-17,19H2,1-2H3,(H,34,37);/t20-;/m1./s1.
What are the key properties of 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 740.69 g/mol, XLogP of 5.01, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158605287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).