1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid

C21H16F4N2O3 — CID 68821683

IUPAC1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1ccccn1CC=Cc1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C19H15FN2O.C2HF3O2/c20-17-9-6-15(7-10-17)16-8-11-18(21-14-16)4-3-13-22-12-2-1-5-19(22)23;3-2(4,5)1(6)7/h1-12,14H,13H2;(H,6,7)
InChIKeyNJHMBVSPOHEQPH-UHFFFAOYSA-N
MW420.36 g/mol
LogP4.40
Rot. Bonds4

About 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid

1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68821683) has the molecular formula C21H16F4N2O3 and a molecular weight of 420.36 g/mol. Its IUPAC name is 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID68821683
Molecular FormulaC21H16F4N2O3
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Name1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1ccccn1CC=Cc1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C19H15FN2O.C2HF3O2/c20-17-9-6-15(7-10-17)16-8-11-18(21-14-16)4-3-13-22-12-2-1-5-19(22)23;3-2(4,5)1(6)7/h1-12,14H,13H2;(H,6,7)
InChIKeyNJHMBVSPOHEQPH-UHFFFAOYSA-N
XLogP4.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid (CID 68821683) is 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1ccccn1CC=Cc1ccc(-c2ccc(F)cc2)cn1.
What is the InChIKey of 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NJHMBVSPOHEQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O.C2HF3O2/c20-17-9-6-15(7-10-17)16-8-11-18(21-14-16)4-3-13-22-12-2-1-5-19(22)23;3-2(4,5)1(6)7/h1-12,14H,13H2;(H,6,7).
What are the key properties of 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid?
1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.36 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enyl]pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68821683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).