3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione

C14H13Cl2FN2O2 — CID 107580238

IUPAC3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione
SMILESCC1(C2CC2)NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O
InChIInChI=1S/C14H13Cl2FN2O2/c1-14(7-2-3-7)13(21)19(6-11(20)18-14)8-4-9(15)12(17)10(16)5-8/h4-5,7H,2-3,6H2,1H3,(H,18,20)
InChIKeyJYVCDFZUVSYZNV-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.76
Rot. Bonds2

About 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione

3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione (PubChem CID 107580238) has the molecular formula C14H13Cl2FN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione
PubChem CID107580238
Molecular FormulaC14H13Cl2FN2O2
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione
SMILESCC1(C2CC2)NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O
InChIInChI=1S/C14H13Cl2FN2O2/c1-14(7-2-3-7)13(21)19(6-11(20)18-14)8-4-9(15)12(17)10(16)5-8/h4-5,7H,2-3,6H2,1H3,(H,18,20)
InChIKeyJYVCDFZUVSYZNV-UHFFFAOYSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione (CID 107580238) is 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione is CC1(C2CC2)NC(=O)CN(c2cc(Cl)c(F)c(Cl)c2)C1=O.
What is the InChIKey of 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione?
The InChIKey is JYVCDFZUVSYZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O2/c1-14(7-2-3-7)13(21)19(6-11(20)18-14)8-4-9(15)12(17)10(16)5-8/h4-5,7H,2-3,6H2,1H3,(H,18,20).
What are the key properties of 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione?
3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione has a molecular weight of 331.17 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 107580238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).