N-cyclohexyl-3-[2-[4-fluoro-3-(1-methylpyrazol-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

C35H43F4N5O7 — CID 67075979

IUPACN-cyclohexyl-3-[2-[4-fluoro-3-(1-methylpyrazol-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
SMILESCn1cc(-c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)ccc2F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H42FN5O5.C2HF3O2/c1-38-21-25(20-36-38)27-19-23(7-9-28(27)34)12-17-43-18-13-31(42)39(26-5-3-2-4-6-26)16-15-35-14-11-24-8-10-29(40)32-33(24)44-22-30(41)37-32;3-2(4,5)1(6)7/h7-10,19-21,26,35,40H,2-6,11-18,22H2,1H3,(H,37,41);(H,6,7)
InChIKeyAGSHKLKGIBDDPF-UHFFFAOYSA-N
MW721.75 g/mol
LogP4.84
Rot. Bonds14

About N-cyclohexyl-3-[2-[4-fluoro-3-(1-methylpyrazol-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-[4-fluoro-3-(1-methylpyrazol-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 67075979) has the molecular formula C35H43F4N5O7 and a molecular weight of 721.75 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[4-fluoro-3-(1-methylpyrazol-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-[4-fluoro-3-(1-methylpyrazol-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 CID67075979
Molecular FormulaC35H43F4N5O7
Molecular Weight721.75 g/mol
Exact Mass721.31
IUPAC NameN-cyclohexyl-3-[2-[4-fluoro-3-(1-methylpyrazol-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
SMILESCn1cc(-c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)ccc2F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H42FN5O5.C2HF3O2/c1-38-21-25(20-36-38)27-19-23(7-9-28(27)34)12-17-43-18-13-31(42)39(26-5-3-2-4-6-26)16-15-35-14-11-24-8-10-29(40)32-33(24)44-22-30(41)37-32;3-2(4,5)1(6)7/h7-10,19-21,26,35,40H,2-6,11-18,22H2,1H3,(H,37,41);(H,6,7)
InChIKeyAGSHKLKGIBDDPF-UHFFFAOYSA-N
XLogP4.84
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.75
LogP ≤ 54.84
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-[4-fluoro-3-(1-methylpyrazol-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-[4-fluoro-3-(1-methylpyrazol-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 67075979) is N-cyclohexyl-3-[2-[4-fluoro-3-(1-methylpyrazol-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-[4-fluoro-3-(1-methylpyrazol-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-[4-fluoro-3-(1-methylpyrazol-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 Cn1cc(-c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)ccc2F)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-3-[2-[4-fluoro-3-(1-methylpyrazol-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 AGSHKLKGIBDDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O5.C2HF3O2/c1-38-21-25(20-36-38)27-19-23(7-9-28(27)34)12-17-43-18-13-31(42)39(26-5-3-2-4-6-26)16-15-35-14-11-24-8-10-29(40)32-33(24)44-22-30(41)37-32;3-2(4,5)1(6)7/h7-10,19-21,26,35,40H,2-6,11-18,22H2,1H3,(H,37,41);(H,6,7).
What are the key properties of N-cyclohexyl-3-[2-[4-fluoro-3-(1-methylpyrazol-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-[4-fluoro-3-(1-methylpyrazol-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 721.75 g/mol, XLogP of 4.84, 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-[4-fluoro-3-(1-methylpyrazol-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 67075979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).