1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid

C20H18F3N3O6 — CID 154888174

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CN(C(=O)c2ccncc2)CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4.C2HF3O2/c22-17-11-21(18(23)14-3-5-19-6-4-14)8-7-20(17)10-13-1-2-15-16(9-13)25-12-24-15;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7)
InChIKeyKIULBGVHZAPJBM-UHFFFAOYSA-N
MW453.37 g/mol
LogP1.93
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid

1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154888174) has the molecular formula C20H18F3N3O6 and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID154888174
Molecular FormulaC20H18F3N3O6
Molecular Weight453.37 g/mol
Exact Mass453.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CN(C(=O)c2ccncc2)CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4.C2HF3O2/c22-17-11-21(18(23)14-3-5-19-6-4-14)8-7-20(17)10-13-1-2-15-16(9-13)25-12-24-15;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7)
InChIKeyKIULBGVHZAPJBM-UHFFFAOYSA-N
XLogP1.93
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-2-one
CID 56873501
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one
CID 97127583
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155843696
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 91837307
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 127233403
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid (CID 154888174) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CN(C(=O)c2ccncc2)CCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KIULBGVHZAPJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4.C2HF3O2/c22-17-11-21(18(23)14-3-5-19-6-4-14)8-7-20(17)10-13-1-2-15-16(9-13)25-12-24-15;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 453.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).