2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide

C22H26ClFN4O2 — CID 31692312

IUPAC2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CN1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H26ClFN4O2/c1-26(14-18-19(23)8-5-9-20(18)24)22(30)16-28-12-10-27(11-13-28)15-21(29)25-17-6-3-2-4-7-17/h2-9H,10-16H2,1H3,(H,25,29)
InChIKeyZBSHOIVXUMMZLA-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.69
Rot. Bonds7

About 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 31692312) has the molecular formula C22H26ClFN4O2 and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID31692312
Molecular FormulaC22H26ClFN4O2
Molecular Weight432.93 g/mol
Exact Mass432.17
IUPAC Name2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CN1CCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H26ClFN4O2/c1-26(14-18-19(23)8-5-9-20(18)24)22(30)16-28-12-10-27(11-13-28)15-21(29)25-17-6-3-2-4-7-17/h2-9H,10-16H2,1H3,(H,25,29)
InChIKeyZBSHOIVXUMMZLA-UHFFFAOYSA-N
XLogP2.69
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide (CID 31692312) is 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide is CN(Cc1c(F)cccc1Cl)C(=O)CN1CCN(CC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is ZBSHOIVXUMMZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O2/c1-26(14-18-19(23)8-5-9-20(18)24)22(30)16-28-12-10-27(11-13-28)15-21(29)25-17-6-3-2-4-7-17/h2-9H,10-16H2,1H3,(H,25,29).
What are the key properties of 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 432.93 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 31692312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).