N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid

C34H42F3N5O8 — CID 67075770

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41N5O6.C2HF3O2/c1-22-34-32(36-43-22)25-7-5-6-23(20-25)13-18-41-19-14-29(40)37(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-27(38)30-31(24)42-21-28(39)35-30;3-2(4,5)1(6)7/h5-7,10-11,20,26,33,38H,2-4,8-9,12-19,21H2,1H3,(H,35,39);(H,6,7)
InChIKeyANGHTCCHUFIGOA-UHFFFAOYSA-N
MW705.73 g/mol
LogP4.66
Rot. Bonds14

About N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67075770) has the molecular formula C34H42F3N5O8 and a molecular weight of 705.73 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67075770
Molecular FormulaC34H42F3N5O8
Molecular Weight705.73 g/mol
Exact Mass705.30
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41N5O6.C2HF3O2/c1-22-34-32(36-43-22)25-7-5-6-23(20-25)13-18-41-19-14-29(40)37(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-27(38)30-31(24)42-21-28(39)35-30;3-2(4,5)1(6)7/h5-7,10-11,20,26,33,38H,2-4,8-9,12-19,21H2,1H3,(H,35,39);(H,6,7)
InChIKeyANGHTCCHUFIGOA-UHFFFAOYSA-N
XLogP4.66
TPSA176.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.73
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (CID 67075770) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is Cc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ANGHTCCHUFIGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6.C2HF3O2/c1-22-34-32(36-43-22)25-7-5-6-23(20-25)13-18-41-19-14-29(40)37(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-27(38)30-31(24)42-21-28(39)35-30;3-2(4,5)1(6)7/h5-7,10-11,20,26,33,38H,2-4,8-9,12-19,21H2,1H3,(H,35,39);(H,6,7).
What are the key properties of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.73 g/mol, XLogP of 4.66, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67075770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).