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

C36H48F3N5O7 — CID 67075974

IUPACN-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C(C)C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H47N5O5.C2HF3O2/c1-5-7-25(4)38(17-16-35-15-12-27-10-11-30(40)33-34(27)44-23-31(41)37-33)32(42)14-19-43-18-13-26-8-6-9-28(20-26)29-21-36-39(22-29)24(2)3;3-2(4,5)1(6)7/h6,8-11,20-22,24-25,35,40H,5,7,12-19,23H2,1-4H3,(H,37,41);(H,6,7)/t25-;/m1./s1
InChIKeyJFZITJSQXACALD-VQIWEWKSSA-N
MW719.80 g/mol
LogP5.60
Rot. Bonds17

About N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid

N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67075974) has the molecular formula C36H48F3N5O7 and a molecular weight of 719.80 g/mol. Its IUPAC name is N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67075974
Molecular FormulaC36H48F3N5O7
Molecular Weight719.80 g/mol
Exact Mass719.35
IUPAC NameN-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C(C)C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H47N5O5.C2HF3O2/c1-5-7-25(4)38(17-16-35-15-12-27-10-11-30(40)33-34(27)44-23-31(41)37-33)32(42)14-19-43-18-13-26-8-6-9-28(20-26)29-21-36-39(22-29)24(2)3;3-2(4,5)1(6)7/h6,8-11,20-22,24-25,35,40H,5,7,12-19,23H2,1-4H3,(H,37,41);(H,6,7)/t25-;/m1./s1
InChIKeyJFZITJSQXACALD-VQIWEWKSSA-N
XLogP5.60
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (CID 67075974) is N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is CCC[C@@H](C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C(C)C)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JFZITJSQXACALD-VQIWEWKSSA-N. The full InChI is InChI=1S/C34H47N5O5.C2HF3O2/c1-5-7-25(4)38(17-16-35-15-12-27-10-11-30(40)33-34(27)44-23-31(41)37-33)32(42)14-19-43-18-13-26-8-6-9-28(20-26)29-21-36-39(22-29)24(2)3;3-2(4,5)1(6)7/h6,8-11,20-22,24-25,35,40H,5,7,12-19,23H2,1-4H3,(H,37,41);(H,6,7)/t25-;/m1./s1.
What are the key properties of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 719.80 g/mol, XLogP of 5.60, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-[(2R)-pentan-2-yl]-3-[2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67075974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).