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

C33H40F3N5O8 — CID 67076284

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4ncon4)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C31H39N5O6.C2HF3O2/c37-26-10-9-23(30-29(26)34-27(38)20-41-30)11-14-32-15-16-36(25-7-2-1-3-8-25)28(39)13-18-40-17-12-22-5-4-6-24(19-22)31-33-21-42-35-31;3-2(4,5)1(6)7/h4-6,9-10,19,21,25,32,37H,1-3,7-8,11-18,20H2,(H,34,38);(H,6,7)
InChIKeyTVTSUVPHCBYARU-UHFFFAOYSA-N
MW691.70 g/mol
LogP4.35
Rot. Bonds14

About N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(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-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67076284) has the molecular formula C33H40F3N5O8 and a molecular weight of 691.70 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-(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-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67076284
Molecular FormulaC33H40F3N5O8
Molecular Weight691.70 g/mol
Exact Mass691.28
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4ncon4)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C31H39N5O6.C2HF3O2/c37-26-10-9-23(30-29(26)34-27(38)20-41-30)11-14-32-15-16-36(25-7-2-1-3-8-25)28(39)13-18-40-17-12-22-5-4-6-24(19-22)31-33-21-42-35-31;3-2(4,5)1(6)7/h4-6,9-10,19,21,25,32,37H,1-3,7-8,11-18,20H2,(H,34,38);(H,6,7)
InChIKeyTVTSUVPHCBYARU-UHFFFAOYSA-N
XLogP4.35
TPSA176.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.70
LogP ≤ 54.35
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-(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-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (CID 67076284) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(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-(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-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(-c4ncon4)c3)C3CCCCC3)ccc(O)c2N1.
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-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is TVTSUVPHCBYARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6.C2HF3O2/c37-26-10-9-23(30-29(26)34-27(38)20-41-30)11-14-32-15-16-36(25-7-2-1-3-8-25)28(39)13-18-40-17-12-22-5-4-6-24(19-22)31-33-21-42-35-31;3-2(4,5)1(6)7/h4-6,9-10,19,21,25,32,37H,1-3,7-8,11-18,20H2,(H,34,38);(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-(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-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 691.70 g/mol, XLogP of 4.35, 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-(1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67076284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).