1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione

C15H16ClFN2O2 — CID 107888774

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C2CC2)N(Cc2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C15H16ClFN2O2/c1-8-15(21)19(13(10-3-4-10)14(20)18-8)7-9-2-5-11(16)12(17)6-9/h2,5-6,8,10,13H,3-4,7H2,1H3,(H,18,20)
InChIKeyBGYXTLBQWSILEN-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.10
Rot. Bonds3

About 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione

1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione (PubChem CID 107888774) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
PubChem CID107888774
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C2CC2)N(Cc2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C15H16ClFN2O2/c1-8-15(21)19(13(10-3-4-10)14(20)18-8)7-9-2-5-11(16)12(17)6-9/h2,5-6,8,10,13H,3-4,7H2,1H3,(H,18,20)
InChIKeyBGYXTLBQWSILEN-UHFFFAOYSA-N
XLogP2.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione (CID 107888774) is 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione is CC1NC(=O)C(C2CC2)N(Cc2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione?
The InChIKey is BGYXTLBQWSILEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-8-15(21)19(13(10-3-4-10)14(20)18-8)7-9-2-5-11(16)12(17)6-9/h2,5-6,8,10,13H,3-4,7H2,1H3,(H,18,20).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione?
1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione has a molecular weight of 310.76 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-6-cyclopropyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 107888774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).