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

C21H20ClF2N3O3 — CID 58467513

IUPAC2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2ccc3c(c2)OC(=O)C3)CCN1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C21H20ClF2N3O3/c1-12-10-26(4-5-27(12)15-8-16(23)21(22)17(24)9-15)11-19(28)25-14-3-2-13-6-20(29)30-18(13)7-14/h2-3,7-9,12H,4-6,10-11H2,1H3,(H,25,28)/t12-/m1/s1
InChIKeyPOEKRQAKJZLSCY-GFCCVEGCSA-N
MW435.86 g/mol
LogP3.23
Rot. Bonds4

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

2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (PubChem CID 58467513) has the molecular formula C21H20ClF2N3O3 and a molecular weight of 435.86 g/mol. Its IUPAC name is 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
PubChem CID58467513
Molecular FormulaC21H20ClF2N3O3
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(CC(=O)Nc2ccc3c(c2)OC(=O)C3)CCN1c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C21H20ClF2N3O3/c1-12-10-26(4-5-27(12)15-8-16(23)21(22)17(24)9-15)11-19(28)25-14-3-2-13-6-20(29)30-18(13)7-14/h2-3,7-9,12H,4-6,10-11H2,1H3,(H,25,28)/t12-/m1/s1
InChIKeyPOEKRQAKJZLSCY-GFCCVEGCSA-N
XLogP3.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
CID 58467599
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666
2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)acetamide
CID 58467534
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-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467685
2-[(2R)-4-(5-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350736
N-(3-acetylphenyl)-2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 22199681
N-(2-oxo-3H-1-benzofuran-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 58350640
2-[(3R)-4-[4-chloro-3-(methoxymethyl)phenyl]-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25196005
2-[2-(1-aminoethyl)morpholin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 81497379
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 98340125
2-[4-[2-(4-acetamidoanilino)-2-oxoethyl]-3-methylpiperazin-1-yl]-N-(4-acetamidophenyl)acetamide
CID 55627394

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The IUPAC name of 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (CID 58467513) is 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.
What is the SMILES notation for 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The canonical SMILES for 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)OC(=O)C3)CCN1c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The InChIKey is POEKRQAKJZLSCY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3/c1-12-10-26(4-5-27(12)15-8-16(23)21(22)17(24)9-15)11-19(28)25-14-3-2-13-6-20(29)30-18(13)7-14/h2-3,7-9,12H,4-6,10-11H2,1H3,(H,25,28)/t12-/m1/s1.
What are the key properties of 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide has a molecular weight of 435.86 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-chloro-3,5-difluorophenyl)-3-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is sourced from PubChem (CID 58467513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).