N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

C22H16F3N3O3 — CID 117074067

IUPACN-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N3O.C2HF3O2/c1-13(24)23-17-5-2-14(3-6-17)16-10-18-19-12-21-9-8-15(19)4-7-20(18)22-11-16;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24);(H,6,7)
InChIKeyUNSLGAUTHKREEX-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.04
Rot. Bonds2

About N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117074067) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID117074067
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC NameN-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15N3O.C2HF3O2/c1-13(24)23-17-5-2-14(3-6-17)16-10-18-19-12-21-9-8-15(19)4-7-20(18)22-11-16;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24);(H,6,7)
InChIKeyUNSLGAUTHKREEX-UHFFFAOYSA-N
XLogP5.04
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 117074067) is N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UNSLGAUTHKREEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O.C2HF3O2/c1-13(24)23-17-5-2-14(3-6-17)16-10-18-19-12-21-9-8-15(19)4-7-20(18)22-11-16;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24);(H,6,7).
What are the key properties of N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.38 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,7-phenanthrolin-9-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).