(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid

C16H20ClFN2O4 — CID 166599363

IUPAC(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid
SMILESCCCN1CC(=O)N(Cc2ccc(F)cc2Cl)[C@@H](C)C1=O.O=CO
InChIInChI=1S/C15H18ClFN2O2.CH2O2/c1-3-6-18-9-14(20)19(10(2)15(18)21)8-11-4-5-12(17)7-13(11)16;2-1-3/h4-5,7,10H,3,6,8-9H2,1-2H3;1H,(H,2,3)/t10-;/m0./s1
InChIKeyQFNACJCFJKTZGR-PPHPATTJSA-N
MW358.80 g/mol
LogP2.15
Rot. Bonds4

About (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid

(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid (PubChem CID 166599363) has the molecular formula C16H20ClFN2O4 and a molecular weight of 358.80 g/mol. Its IUPAC name is (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid.

Molecular Properties

Compound Name(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid
PubChem CID166599363
Molecular FormulaC16H20ClFN2O4
Molecular Weight358.80 g/mol
Exact Mass358.11
IUPAC Name(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid
SMILESCCCN1CC(=O)N(Cc2ccc(F)cc2Cl)[C@@H](C)C1=O.O=CO
InChIInChI=1S/C15H18ClFN2O2.CH2O2/c1-3-6-18-9-14(20)19(10(2)15(18)21)8-11-4-5-12(17)7-13(11)16;2-1-3/h4-5,7,10H,3,6,8-9H2,1-2H3;1H,(H,2,3)/t10-;/m0./s1
InChIKeyQFNACJCFJKTZGR-PPHPATTJSA-N
XLogP2.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165422583
(3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165426838
(3R)-3-methyl-4-[(2-phenylphenyl)methyl]-1-propylpiperazine-2,5-dione
CID 165420358
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid
CID 171322747
(3S)-4-[(3,4-dimethylphenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165420754
(3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
CID 165425264
(3R)-1-benzyl-4-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424500
formic acid;(3S)-3-methyl-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1-propylpiperazine-2,5-dione
CID 166599318
(3R)-3-methyl-4-[(6-methyl-2-pyridinyl)methyl]-1-propylpiperazine-2,5-dione
CID 165421687
(3S)-1-[(2-chlorophenyl)methyl]-4-(3-hydroxypropyl)-3-methylpiperazine-2,5-dione
CID 165422511
(3S)-1-[(3-fluorophenyl)methyl]-4-(3-hydroxypropyl)-3-methylpiperazine-2,5-dione
CID 165424719
1-[(4-amino-2-chlorophenyl)methyl]-4-propylpiperazine-2,5-dione
CID 79936117

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid?
The IUPAC name of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid (CID 166599363) is (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid.
What is the SMILES notation for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid?
The canonical SMILES for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid is CCCN1CC(=O)N(Cc2ccc(F)cc2Cl)[C@@H](C)C1=O.O=CO.
What is the InChIKey of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid?
The InChIKey is QFNACJCFJKTZGR-PPHPATTJSA-N. The full InChI is InChI=1S/C15H18ClFN2O2.CH2O2/c1-3-6-18-9-14(20)19(10(2)15(18)21)8-11-4-5-12(17)7-13(11)16;2-1-3/h4-5,7,10H,3,6,8-9H2,1-2H3;1H,(H,2,3)/t10-;/m0./s1.
What are the key properties of (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid?
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid has a molecular weight of 358.80 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid is sourced from PubChem (CID 166599363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).