N-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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

C36H48F3N5O7 — CID 67075817

IUPACN-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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
SMILESCCn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)[C@H](C)C(C)(C)C)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H47N5O5.C2HF3O2/c1-6-38-22-28(21-36-38)27-9-7-8-25(20-27)13-18-43-19-14-31(42)39(24(2)34(3,4)5)17-16-35-15-12-26-10-11-29(40)32-33(26)44-23-30(41)37-32;3-2(4,5)1(6)7/h7-11,20-22,24,35,40H,6,12-19,23H2,1-5H3,(H,37,41);(H,6,7)/t24-;/m1./s1
InChIKeyBWWNMBUJLYEJJV-GJFSDDNBSA-N
MW719.80 g/mol
LogP5.28
Rot. Bonds15

About N-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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 67075817) has the molecular formula C36H48F3N5O7 and a molecular weight of 719.80 g/mol. Its IUPAC name is N-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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 CID67075817
Molecular FormulaC36H48F3N5O7
Molecular Weight719.80 g/mol
Exact Mass719.35
IUPAC NameN-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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
SMILESCCn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)[C@H](C)C(C)(C)C)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H47N5O5.C2HF3O2/c1-6-38-22-28(21-36-38)27-9-7-8-25(20-27)13-18-43-19-14-31(42)39(24(2)34(3,4)5)17-16-35-15-12-26-10-11-29(40)32-33(26)44-23-30(41)37-32;3-2(4,5)1(6)7/h7-11,20-22,24,35,40H,6,12-19,23H2,1-5H3,(H,37,41);(H,6,7)/t24-;/m1./s1
InChIKeyBWWNMBUJLYEJJV-GJFSDDNBSA-N
XLogP5.28
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 55.28
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'}

Analyze N-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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 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-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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 67075817) is N-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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 CCn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)[C@H](C)C(C)(C)C)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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 BWWNMBUJLYEJJV-GJFSDDNBSA-N. The full InChI is InChI=1S/C34H47N5O5.C2HF3O2/c1-6-38-22-28(21-36-38)27-9-7-8-25(20-27)13-18-43-19-14-31(42)39(24(2)34(3,4)5)17-16-35-15-12-26-10-11-29(40)32-33(26)44-23-30(41)37-32;3-2(4,5)1(6)7/h7-11,20-22,24,35,40H,6,12-19,23H2,1-5H3,(H,37,41);(H,6,7)/t24-;/m1./s1.
What are the key properties of N-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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 719.80 g/mol, XLogP of 5.28, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3-dimethylbutan-2-yl]-3-[2-[3-(1-ethylpyrazol-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 67075817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).