3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C26H23F2N3O3 — CID 31605213

IUPAC3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H23F2N3O3/c27-20-9-5-18(6-10-20)25(19-7-11-21(28)12-8-19)30-15-13-29(14-16-30)24(32)17-31-22-3-1-2-4-23(22)34-26(31)33/h1-12,25H,13-17H2
InChIKeyLQPLHOBRIYTZNQ-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.81
Rot. Bonds5

About 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 31605213) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID31605213
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H23F2N3O3/c27-20-9-5-18(6-10-20)25(19-7-11-21(28)12-8-19)30-15-13-29(14-16-30)24(32)17-31-22-3-1-2-4-23(22)34-26(31)33/h1-12,25H,13-17H2
InChIKeyLQPLHOBRIYTZNQ-UHFFFAOYSA-N
XLogP3.81
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 17402349
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
3-[2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 46579431
3-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 134028578
3-[2-oxo-2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 71786887
3-[2-[4-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 154854112
3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9410020
3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 55636685
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 46698593

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 31605213) is 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is LQPLHOBRIYTZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c27-20-9-5-18(6-10-20)25(19-7-11-21(28)12-8-19)30-15-13-29(14-16-30)24(32)17-31-22-3-1-2-4-23(22)34-26(31)33/h1-12,25H,13-17H2.
What are the key properties of 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 463.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 31605213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).