2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

C21H21ClFN3O3 — CID 58467666

IUPAC2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(c2ccc(Cl)c(F)c2)CCN1CC(=O)Nc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C21H21ClFN3O3/c1-13-11-26(16-4-5-17(22)18(23)10-16)7-6-25(13)12-20(27)24-15-3-2-14-8-21(28)29-19(14)9-15/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyQJBSVSXILAZEAO-CYBMUJFWSA-N
MW417.87 g/mol
LogP3.09
Rot. Bonds4

About 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (PubChem CID 58467666) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.

Molecular Properties

Compound Name2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
PubChem CID58467666
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(c2ccc(Cl)c(F)c2)CCN1CC(=O)Nc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C21H21ClFN3O3/c1-13-11-26(16-4-5-17(22)18(23)10-16)7-6-25(13)12-20(27)24-15-3-2-14-8-21(28)29-19(14)9-15/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyQJBSVSXILAZEAO-CYBMUJFWSA-N
XLogP3.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467513
2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide
CID 58467361
2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467791
2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-N-(6-oxo-5H-naphthalen-2-yl)acetamide
CID 58467554
2-[(2R)-4-(3,5-difluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide
CID 58467508
2-[(2R)-4-(3,5-difluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)acetamide
CID 58467672
2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)acetamide
CID 58467534
2-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467685
6-[[2-[(2R)-4-(2,3-dihydro-1H-inden-5-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467737
2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350844
2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350736
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
CID 122034703

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The IUPAC name of 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (CID 58467666) is 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.
What is the SMILES notation for 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The canonical SMILES for 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is C[C@@H]1CN(c2ccc(Cl)c(F)c2)CCN1CC(=O)Nc1ccc2c(c1)OC(=O)C2.
What is the InChIKey of 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The InChIKey is QJBSVSXILAZEAO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-13-11-26(16-4-5-17(22)18(23)10-16)7-6-25(13)12-20(27)24-15-3-2-14-8-21(28)29-19(14)9-15/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,24,27)/t13-/m1/s1.
What are the key properties of 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide has a molecular weight of 417.87 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is sourced from PubChem (CID 58467666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).