3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione

C25H34ClFN2O2 — CID 5083953

IUPAC3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione
SMILESO=C1C(c2ccc(F)cc2Cl)N(C2CCCCCCC2)C(=O)CN1C1CCCCCC1
InChIInChI=1S/C25H34ClFN2O2/c26-22-16-18(27)14-15-21(22)24-25(31)28(19-10-6-4-5-7-11-19)17-23(30)29(24)20-12-8-2-1-3-9-13-20/h14-16,19-20,24H,1-13,17H2
InChIKeyPVOFLKAKRCSUJW-UHFFFAOYSA-N
MW449.01 g/mol
LogP6.03
Rot. Bonds3

About 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione

3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione (PubChem CID 5083953) has the molecular formula C25H34ClFN2O2 and a molecular weight of 449.01 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione
PubChem CID5083953
Molecular FormulaC25H34ClFN2O2
Molecular Weight449.01 g/mol
Exact Mass448.23
IUPAC Name3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione
SMILESO=C1C(c2ccc(F)cc2Cl)N(C2CCCCCCC2)C(=O)CN1C1CCCCCC1
InChIInChI=1S/C25H34ClFN2O2/c26-22-16-18(27)14-15-21(22)24-25(31)28(19-10-6-4-5-7-11-19)17-23(30)29(24)20-12-8-2-1-3-9-13-20/h14-16,19-20,24H,1-13,17H2
InChIKeyPVOFLKAKRCSUJW-UHFFFAOYSA-N
XLogP6.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.01
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione (CID 5083953) is 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione is O=C1C(c2ccc(F)cc2Cl)N(C2CCCCCCC2)C(=O)CN1C1CCCCCC1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione?
The InChIKey is PVOFLKAKRCSUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFN2O2/c26-22-16-18(27)14-15-21(22)24-25(31)28(19-10-6-4-5-7-11-19)17-23(30)29(24)20-12-8-2-1-3-9-13-20/h14-16,19-20,24H,1-13,17H2.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione?
3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione has a molecular weight of 449.01 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1-cycloheptyl-4-cyclooctylpiperazine-2,5-dione is sourced from PubChem (CID 5083953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).