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

C36H46F3N5O7 — CID 67075767

IUPACN-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)cnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C34H45N5O5.C2HF3O2/c1-24-29(22-36-38(24)2)27-8-6-7-25(21-27)14-19-43-20-15-32(42)39(28-9-4-3-5-10-28)18-17-35-16-13-26-11-12-30(40)33-34(26)44-23-31(41)37-33;3-2(4,5)1(6)7/h6-8,11-12,21-22,28,35,40H,3-5,9-10,13-20,23H2,1-2H3,(H,37,41);(H,6,7)
InChIKeyNLUFJJIOEHGEER-UHFFFAOYSA-N
MW717.79 g/mol
LogP5.01
Rot. Bonds14

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

N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67075767) has the molecular formula C36H46F3N5O7 and a molecular weight of 717.79 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67075767
Molecular FormulaC36H46F3N5O7
Molecular Weight717.79 g/mol
Exact Mass717.33
IUPAC NameN-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)cnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C34H45N5O5.C2HF3O2/c1-24-29(22-36-38(24)2)27-8-6-7-25(21-27)14-19-43-20-15-32(42)39(28-9-4-3-5-10-28)18-17-35-16-13-26-11-12-30(40)33-34(26)44-23-31(41)37-33;3-2(4,5)1(6)7/h6-8,11-12,21-22,28,35,40H,3-5,9-10,13-20,23H2,1-2H3,(H,37,41);(H,6,7)
InChIKeyNLUFJJIOEHGEER-UHFFFAOYSA-N
XLogP5.01
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.79
LogP ≤ 55.01
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-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (CID 67075767) is N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is Cc1c(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)cnn1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NLUFJJIOEHGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5.C2HF3O2/c1-24-29(22-36-38(24)2)27-8-6-7-25(21-27)14-19-43-20-15-32(42)39(28-9-4-3-5-10-28)18-17-35-16-13-26-11-12-30(40)33-34(26)44-23-31(41)37-33;3-2(4,5)1(6)7/h6-8,11-12,21-22,28,35,40H,3-5,9-10,13-20,23H2,1-2H3,(H,37,41);(H,6,7).
What are the key properties of N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 717.79 g/mol, XLogP of 5.01, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-[3-(1,5-dimethylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67075767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).