N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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

C33H38F8N4O6 — CID 161215287

IUPACN-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(F)ccc3F)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C29H38F2N4O4.C4F6O2/c30-22-7-8-24(31)21(18-22)11-14-32-15-12-27(38)35(23-4-2-1-3-5-23)17-16-33-13-10-20-6-9-25(36)28-29(20)39-19-26(37)34-28;5-3(6,7)1(11)2(12)4(8,9)10/h6-9,18,23,32-33,36H,1-5,10-17,19H2,(H,34,37);
InChIKeyUWTVYKSKBSDICY-UHFFFAOYSA-N
MW738.67 g/mol
LogP4.77
Rot. Bonds14

About N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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

N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 161215287) has the molecular formula C33H38F8N4O6 and a molecular weight of 738.67 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 NameN-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 CID161215287
Molecular FormulaC33H38F8N4O6
Molecular Weight738.67 g/mol
Exact Mass738.27
IUPAC NameN-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(F)ccc3F)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C29H38F2N4O4.C4F6O2/c30-22-7-8-24(31)21(18-22)11-14-32-15-12-27(38)35(23-4-2-1-3-5-23)17-16-33-13-10-20-6-9-25(36)28-29(20)39-19-26(37)34-28;5-3(6,7)1(11)2(12)4(8,9)10/h6-9,18,23,32-33,36H,1-5,10-17,19H2,(H,34,37);
InChIKeyUWTVYKSKBSDICY-UHFFFAOYSA-N
XLogP4.77
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.67
LogP ≤ 54.77
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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Related Compounds

N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 24961816
N-cyclohexyl-3-[2-(2-fluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
CID 68707503
N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetaldehyde
CID 159084677
N-cycloheptyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354398
N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354761
3-[2-(3-chlorophenyl)ethylamino]-N-cyclohexyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide
CID 159582960
3-[2-(2-chlorophenyl)ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 59224589
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
N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87545250
N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157388112
N-cycloheptyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethoxy]propanamide
CID 71091792
N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
CID 143914562

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 161215287) is N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(F)ccc3F)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 UWTVYKSKBSDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O4.C4F6O2/c30-22-7-8-24(31)21(18-22)11-14-32-15-12-27(38)35(23-4-2-1-3-5-23)17-16-33-13-10-20-6-9-25(36)28-29(20)39-19-26(37)34-28;5-3(6,7)1(11)2(12)4(8,9)10/h6-9,18,23,32-33,36H,1-5,10-17,19H2,(H,34,37);.
What are the key properties of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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?
N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 738.67 g/mol, XLogP of 4.77, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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 161215287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).