(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one

C16H20F2N2O2 — CID 95324238

IUPAC(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1C(=O)CCc1cc(F)ccc1F
InChIInChI=1S/C16H20F2N2O2/c1-10(2)15-16(22)19-7-8-20(15)14(21)6-3-11-9-12(17)4-5-13(11)18/h4-5,9-10,15H,3,6-8H2,1-2H3,(H,19,22)
InChIKeyIIOBLWXSFWQFJN-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.88
Rot. Bonds4

About (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one

(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one (PubChem CID 95324238) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one
PubChem CID95324238
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1C(=O)CCc1cc(F)ccc1F
InChIInChI=1S/C16H20F2N2O2/c1-10(2)15-16(22)19-7-8-20(15)14(21)6-3-11-9-12(17)4-5-13(11)18/h4-5,9-10,15H,3,6-8H2,1-2H3,(H,19,22)
InChIKeyIIOBLWXSFWQFJN-UHFFFAOYSA-N
XLogP1.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one
CID 86788493
3-(2,5-difluorophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120569523
4-pentanoyl-3-propan-2-ylpiperazin-2-one
CID 110873304
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
6-methyl-5-[3-oxo-3-(3-oxo-2-propan-2-ylpiperazin-1-yl)propyl]-1H-pyrimidine-2,4-dione
CID 154859139
4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoyl]-3-propan-2-ylpiperazin-2-one
CID 166249901
N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide
CID 95128318
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2,5-difluorophenyl)propan-1-one;hydrochloride
CID 120739331
4-(3-amino-3-phenylpropanoyl)-3-propan-2-ylpiperazin-2-one
CID 119951226
4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one
CID 71876682
1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776
4-[3-(2,5-difluorophenyl)propanoyl]morpholine-3-carboxylic acid
CID 119215938

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one?
The IUPAC name of (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one (CID 95324238) is (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one is CC(C)C1C(=O)NCCN1C(=O)CCc1cc(F)ccc1F.
What is the InChIKey of (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one?
The InChIKey is IIOBLWXSFWQFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-10(2)15-16(22)19-7-8-20(15)14(21)6-3-11-9-12(17)4-5-13(11)18/h4-5,9-10,15H,3,6-8H2,1-2H3,(H,19,22).
What are the key properties of (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one?
(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one has a molecular weight of 310.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 95324238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).