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

C15H18ClFN2O2 — CID 165426838

IUPAC(3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
SMILESCCCN1CC(=O)N(Cc2cc(F)cc(Cl)c2)[C@@H](C)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-3-4-18-9-14(20)19(10(2)15(18)21)8-11-5-12(16)7-13(17)6-11/h5-7,10H,3-4,8-9H2,1-2H3/t10-/m0/s1
InChIKeyRBIFVBJHIXTKSW-JTQLQIEISA-N
MW312.77 g/mol
LogP2.45
Rot. Bonds4

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

(3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione (PubChem CID 165426838) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
PubChem CID165426838
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name(3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
SMILESCCCN1CC(=O)N(Cc2cc(F)cc(Cl)c2)[C@@H](C)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-3-4-18-9-14(20)19(10(2)15(18)21)8-11-5-12(16)7-13(17)6-11/h5-7,10H,3-4,8-9H2,1-2H3/t10-/m0/s1
InChIKeyRBIFVBJHIXTKSW-JTQLQIEISA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165422583
(3S)-4-[(3,4-dimethylphenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165420754
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid
CID 166599363
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
(3S)-4-[(3-chlorophenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
CID 164698761
(3R)-4-[(1-benzylpiperidin-4-yl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165424201
(3S)-4-[(4-methoxy-2-pyridinyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 166620028
(3R)-1-benzyl-4-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424500
(3S)-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165418780
(3R)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 165423592
(3R)-3-methyl-4-[(2-phenylphenyl)methyl]-1-propylpiperazine-2,5-dione
CID 165420358
(3R)-3-methyl-4-[(6-methyl-2-pyridinyl)methyl]-1-propylpiperazine-2,5-dione
CID 165421687

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione?
The IUPAC name of (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione (CID 165426838) is (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione is CCCN1CC(=O)N(Cc2cc(F)cc(Cl)c2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione?
The InChIKey is RBIFVBJHIXTKSW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-3-4-18-9-14(20)19(10(2)15(18)21)8-11-5-12(16)7-13(17)6-11/h5-7,10H,3-4,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione?
(3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione has a molecular weight of 312.77 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-chloro-5-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione is sourced from PubChem (CID 165426838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).