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

C34H43F3N6O7 — CID 67075982

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H42N6O5.C2HF3O2/c1-37-21-27(35-36-37)25-7-5-6-23(20-25)13-18-42-19-14-30(41)38(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-28(39)31-32(24)43-22-29(40)34-31;3-2(4,5)1(6)7/h5-7,10-11,20-21,26,33,39H,2-4,8-9,12-19,22H2,1H3,(H,34,40);(H,6,7)
InChIKeyRRXKZVOFFYQXQG-UHFFFAOYSA-N
MW704.75 g/mol
LogP4.09
Rot. Bonds14

About N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltriazol-4-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-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 67075982) has the molecular formula C34H43F3N6O7 and a molecular weight of 704.75 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-methyltriazol-4-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-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
PubChem CID67075982
Molecular FormulaC34H43F3N6O7
Molecular Weight704.75 g/mol
Exact Mass704.31
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H42N6O5.C2HF3O2/c1-37-21-27(35-36-37)25-7-5-6-23(20-25)13-18-42-19-14-30(41)38(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-28(39)31-32(24)43-22-29(40)34-31;3-2(4,5)1(6)7/h5-7,10-11,20-21,26,33,39H,2-4,8-9,12-19,22H2,1H3,(H,34,40);(H,6,7)
InChIKeyRRXKZVOFFYQXQG-UHFFFAOYSA-N
XLogP4.09
TPSA168.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.75
LogP ≤ 54.09
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyltriazol-4-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-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid (CID 67075982) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(1-methyltriazol-4-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-methyltriazol-4-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-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is Cn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)nn1.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-(1-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RRXKZVOFFYQXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O5.C2HF3O2/c1-37-21-27(35-36-37)25-7-5-6-23(20-25)13-18-42-19-14-30(41)38(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-28(39)31-32(24)43-22-29(40)34-31;3-2(4,5)1(6)7/h5-7,10-11,20-21,26,33,39H,2-4,8-9,12-19,22H2,1H3,(H,34,40);(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-methyltriazol-4-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-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 704.75 g/mol, XLogP of 4.09, 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-methyltriazol-4-yl)phenyl]ethoxy]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67075982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).