2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

C19H16F2N4O4 — CID 25259177

IUPAC2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H16F2N4O4/c20-13-3-2-12(10-14(13)21)24-5-7-25(8-6-24)18(27)17(26)22-11-1-4-15-16(9-11)29-19(28)23-15/h1-4,9-10H,5-8H2,(H,22,26)(H,23,28)
InChIKeyRJQWZLWTLJJFFH-UHFFFAOYSA-N
MW402.36 g/mol
LogP1.69
Rot. Bonds2

About 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 25259177) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
PubChem CID25259177
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Name2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H16F2N4O4/c20-13-3-2-12(10-14(13)21)24-5-7-25(8-6-24)18(27)17(26)22-11-1-4-15-16(9-11)29-19(28)23-15/h1-4,9-10H,5-8H2,(H,22,26)(H,23,28)
InChIKeyRJQWZLWTLJJFFH-UHFFFAOYSA-N
XLogP1.69
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 25259177) is 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is RJQWZLWTLJJFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c20-13-3-2-12(10-14(13)21)24-5-7-25(8-6-24)18(27)17(26)22-11-1-4-15-16(9-11)29-19(28)23-15/h1-4,9-10H,5-8H2,(H,22,26)(H,23,28).
What are the key properties of 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 402.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 25259177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).