2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

C22H21ClFN3O4 — CID 58467791

IUPAC2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(c2ccc(Cl)c(F)c2)[C@H](C)CN1C(=O)C(=O)Nc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C22H21ClFN3O4/c1-12-11-27(13(2)10-26(12)16-5-6-17(23)18(24)9-16)22(30)21(29)25-15-4-3-14-7-20(28)31-19(14)8-15/h3-6,8-9,12-13H,7,10-11H2,1-2H3,(H,25,29)/t12-,13-/m1/s1
InChIKeyMSWKAWJCCMRQKN-CHWSQXEVSA-N
MW445.88 g/mol
LogP3.00
Rot. Bonds2

About 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (PubChem CID 58467791) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.

Molecular Properties

Compound Name2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
PubChem CID58467791
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(c2ccc(Cl)c(F)c2)[C@H](C)CN1C(=O)C(=O)Nc1ccc2c(c1)OC(=O)C2
InChIInChI=1S/C22H21ClFN3O4/c1-12-11-27(13(2)10-26(12)16-5-6-17(23)18(24)9-16)22(30)21(29)25-15-4-3-14-7-20(28)31-19(14)8-15/h3-6,8-9,12-13H,7,10-11H2,1-2H3,(H,25,29)/t12-,13-/m1/s1
InChIKeyMSWKAWJCCMRQKN-CHWSQXEVSA-N
XLogP3.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide with MolForge

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Related Compounds

2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666
2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350736
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-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467550
2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350655
2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)acetamide
CID 58467534
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-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-oxo-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
CID 58467769
2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide
CID 58467530
2-fluoro-N-(2-oxo-3H-1-benzofuran-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide
CID 58350760
6-[[2-[(2R)-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylpiperazin-1-yl]-2-oxoethyl]amino]-3H-1-benzofuran-2-one
CID 58467560
N-(3-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335785

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The IUPAC name of 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) is 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.
What is the SMILES notation for 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The canonical SMILES for 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is C[C@@H]1CN(c2ccc(Cl)c(F)c2)[C@H](C)CN1C(=O)C(=O)Nc1ccc2c(c1)OC(=O)C2.
What is the InChIKey of 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The InChIKey is MSWKAWJCCMRQKN-CHWSQXEVSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-12-11-27(13(2)10-26(12)16-5-6-17(23)18(24)9-16)22(30)21(29)25-15-4-3-14-7-20(28)31-19(14)8-15/h3-6,8-9,12-13H,7,10-11H2,1-2H3,(H,25,29)/t12-,13-/m1/s1.
What are the key properties of 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide has a molecular weight of 445.88 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-4-(4-chloro-3-fluorophenyl)-2,5-dimethylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is sourced from PubChem (CID 58467791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).