1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid

C18H21F3N4O3 — CID 166310166

IUPAC1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CN2CCNCC2c2ccncc2)cc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O.C2HF3O2/c1-19-8-4-13(10-16(19)21)12-20-9-7-18-11-15(20)14-2-5-17-6-3-14;3-2(4,5)1(6)7/h2-6,8,10,15,18H,7,9,11-12H2,1H3;(H,6,7)
InChIKeyWJVAIAYGBNHLEA-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.56
Rot. Bonds3

About 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid

1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 166310166) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID166310166
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CN2CCNCC2c2ccncc2)cc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O.C2HF3O2/c1-19-8-4-13(10-16(19)21)12-20-9-7-18-11-15(20)14-2-5-17-6-3-14;3-2(4,5)1(6)7/h2-6,8,10,15,18H,7,9,11-12H2,1H3;(H,6,7)
InChIKeyWJVAIAYGBNHLEA-UHFFFAOYSA-N
XLogP1.56
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid (CID 166310166) is 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid is Cn1ccc(CN2CCNCC2c2ccncc2)cc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WJVAIAYGBNHLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.C2HF3O2/c1-19-8-4-13(10-16(19)21)12-20-9-7-18-11-15(20)14-2-5-17-6-3-14;3-2(4,5)1(6)7/h2-6,8,10,15,18H,7,9,11-12H2,1H3;(H,6,7).
What are the key properties of 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid?
1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 398.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166310166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).