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

C20H17F3N4O4 — CID 25257575

IUPAC2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)12-1-4-14(5-2-12)26-7-9-27(10-8-26)18(29)17(28)24-13-3-6-15-16(11-13)31-19(30)25-15/h1-6,11H,7-10H2,(H,24,28)(H,25,30)
InChIKeyWTBBQBQOQODKQU-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.43
Rot. Bonds2

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

2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 25257575) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID25257575
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H17F3N4O4/c21-20(22,23)12-1-4-14(5-2-12)26-7-9-27(10-8-26)18(29)17(28)24-13-3-6-15-16(11-13)31-19(30)25-15/h1-6,11H,7-10H2,(H,24,28)(H,25,30)
InChIKeyWTBBQBQOQODKQU-UHFFFAOYSA-N
XLogP2.43
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.43
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-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 25257575) is 2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is WTBBQBQOQODKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c21-20(22,23)12-1-4-14(5-2-12)26-7-9-27(10-8-26)18(29)17(28)24-13-3-6-15-16(11-13)31-19(30)25-15/h1-6,11H,7-10H2,(H,24,28)(H,25,30).
What are the key properties of 2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 434.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 25257575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).