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

C21H19F2N3O4 — CID 58350648

IUPAC2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2ccc3c(c2)OC(=O)C3)CCN1c1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N3O4/c1-12-11-25(6-7-26(12)15-4-5-16(22)17(23)10-15)21(29)20(28)24-14-3-2-13-8-19(27)30-18(13)9-14/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,28)/t12-/m1/s1
InChIKeyVMLDZNQDKPNHEY-GFCCVEGCSA-N
MW415.40 g/mol
LogP2.10
Rot. Bonds2

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

2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (PubChem CID 58350648) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
PubChem CID58350648
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2ccc3c(c2)OC(=O)C3)CCN1c1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N3O4/c1-12-11-25(6-7-26(12)15-4-5-16(22)17(23)10-15)21(29)20(28)24-14-3-2-13-8-19(27)30-18(13)9-14/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,28)/t12-/m1/s1
InChIKeyVMLDZNQDKPNHEY-GFCCVEGCSA-N
XLogP2.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.10
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The IUPAC name of 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (CID 58350648) is 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.
What is the SMILES notation for 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The canonical SMILES for 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is C[C@@H]1CN(C(=O)C(=O)Nc2ccc3c(c2)OC(=O)C3)CCN1c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The InChIKey is VMLDZNQDKPNHEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-12-11-25(6-7-26(12)15-4-5-16(22)17(23)10-15)21(29)20(28)24-14-3-2-13-8-19(27)30-18(13)9-14/h2-5,9-10,12H,6-8,11H2,1H3,(H,24,28)/t12-/m1/s1.
What are the key properties of 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide has a molecular weight of 415.40 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is sourced from PubChem (CID 58350648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).