1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione

C15H18ClFN2O2 — CID 64969142

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)CN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-9(2)5-13-15(21)19(8-14(20)18-13)7-10-3-4-12(17)11(16)6-10/h3-4,6,9,13H,5,7-8H2,1-2H3,(H,18,20)
InChIKeyYQNPVYVDZUXFKB-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.35
Rot. Bonds4

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

1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 64969142) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID64969142
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)CN(Cc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-9(2)5-13-15(21)19(8-14(20)18-13)7-10-3-4-12(17)11(16)6-10/h3-4,6,9,13H,5,7-8H2,1-2H3,(H,18,20)
InChIKeyYQNPVYVDZUXFKB-UHFFFAOYSA-N
XLogP2.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione (CID 64969142) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione is CC(C)CC1NC(=O)CN(Cc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is YQNPVYVDZUXFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-9(2)5-13-15(21)19(8-14(20)18-13)7-10-3-4-12(17)11(16)6-10/h3-4,6,9,13H,5,7-8H2,1-2H3,(H,18,20).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione?
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 312.77 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64969142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).