[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea

C22H25FN4O3 — CID 41305117

IUPAC[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
SMILESCC(=O)c1ccc(N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C22H25FN4O3/c1-15(28)17-7-8-20(18(23)13-17)26-9-11-27(12-10-26)21(29)14-19(25-22(24)30)16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H3,24,25,30)/t19-/m1/s1
InChIKeyTUBIZFWJTUTTNG-LJQANCHMSA-N
MW412.47 g/mol
LogP2.48
Rot. Bonds6

About [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea

[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea (PubChem CID 41305117) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea.

Molecular Properties

Compound Name[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
PubChem CID41305117
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
SMILESCC(=O)c1ccc(N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C22H25FN4O3/c1-15(28)17-7-8-20(18(23)13-17)26-9-11-27(12-10-26)21(29)14-19(25-22(24)30)16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H3,24,25,30)/t19-/m1/s1
InChIKeyTUBIZFWJTUTTNG-LJQANCHMSA-N
XLogP2.48
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea?
The IUPAC name of [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea (CID 41305117) is [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea.
What is the SMILES notation for [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea?
The canonical SMILES for [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea is CC(=O)c1ccc(N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea?
The InChIKey is TUBIZFWJTUTTNG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-15(28)17-7-8-20(18(23)13-17)26-9-11-27(12-10-26)21(29)14-19(25-22(24)30)16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H3,24,25,30)/t19-/m1/s1.
What are the key properties of [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea?
[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea has a molecular weight of 412.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea is sourced from PubChem (CID 41305117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).