1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid

C22H34FN3O5 — CID 71784751

IUPAC1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid
SMILESCC1CN(C)CCN1CC1CCN(C(=O)Cc2ccc(F)cc2)CC1.O=CO.O=CO
InChIInChI=1S/C20H30FN3O.2CH2O2/c1-16-14-22(2)11-12-24(16)15-18-7-9-23(10-8-18)20(25)13-17-3-5-19(21)6-4-17;2*2-1-3/h3-6,16,18H,7-15H2,1-2H3;2*1H,(H,2,3)
InChIKeyJGUVBCQOZZGNEP-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.64
Rot. Bonds4

About 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid

1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid (PubChem CID 71784751) has the molecular formula C22H34FN3O5 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid.

Molecular Properties

Compound Name1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid
PubChem CID71784751
Molecular FormulaC22H34FN3O5
Molecular Weight439.53 g/mol
Exact Mass439.25
IUPAC Name1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid
SMILESCC1CN(C)CCN1CC1CCN(C(=O)Cc2ccc(F)cc2)CC1.O=CO.O=CO
InChIInChI=1S/C20H30FN3O.2CH2O2/c1-16-14-22(2)11-12-24(16)15-18-7-9-23(10-8-18)20(25)13-17-3-5-19(21)6-4-17;2*2-1-3/h3-6,16,18H,7-15H2,1-2H3;2*1H,(H,2,3)
InChIKeyJGUVBCQOZZGNEP-UHFFFAOYSA-N
XLogP1.64
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid?
The IUPAC name of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid (CID 71784751) is 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid.
What is the SMILES notation for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid?
The canonical SMILES for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid is CC1CN(C)CCN1CC1CCN(C(=O)Cc2ccc(F)cc2)CC1.O=CO.O=CO.
What is the InChIKey of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid?
The InChIKey is JGUVBCQOZZGNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O.2CH2O2/c1-16-14-22(2)11-12-24(16)15-18-7-9-23(10-8-18)20(25)13-17-3-5-19(21)6-4-17;2*2-1-3/h3-6,16,18H,7-15H2,1-2H3;2*1H,(H,2,3).
What are the key properties of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid?
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid has a molecular weight of 439.53 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid is sourced from PubChem (CID 71784751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).