[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H16F4N2O4 — CID 70789089

IUPAC[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(C#Cc2cccc(F)c2)nc1)N1CCOCC1
InChIInChI=1S/C18H15FN2O2.C2HF3O2/c19-16-3-1-2-14(12-16)4-6-17-7-5-15(13-20-17)18(22)21-8-10-23-11-9-21;3-2(4,5)1(6)7/h1-3,5,7,12-13H,8-11H2;(H,6,7)
InChIKeyHFLCONRSTRXSIG-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.73
Rot. Bonds1

About [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 70789089) has the molecular formula C20H16F4N2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID70789089
Molecular FormulaC20H16F4N2O4
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Name[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(C#Cc2cccc(F)c2)nc1)N1CCOCC1
InChIInChI=1S/C18H15FN2O2.C2HF3O2/c19-16-3-1-2-14(12-16)4-6-17-7-5-15(13-20-17)18(22)21-8-10-23-11-9-21;3-2(4,5)1(6)7/h1-3,5,7,12-13H,8-11H2;(H,6,7)
InChIKeyHFLCONRSTRXSIG-UHFFFAOYSA-N
XLogP2.73
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 70789089) is [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(C#Cc2cccc(F)c2)nc1)N1CCOCC1.
What is the InChIKey of [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HFLCONRSTRXSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2.C2HF3O2/c19-16-3-1-2-14(12-16)4-6-17-7-5-15(13-20-17)18(22)21-8-10-23-11-9-21;3-2(4,5)1(6)7/h1-3,5,7,12-13H,8-11H2;(H,6,7).
What are the key properties of [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 424.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70789089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).