3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione

C25H29FN2O2 — CID 15995944

IUPAC3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione
SMILESCC1CCC(N2CC(=O)N(CCc3ccccc3)C(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C25H29FN2O2/c1-18-7-13-22(14-8-18)28-17-23(29)27(16-15-19-5-3-2-4-6-19)24(25(28)30)20-9-11-21(26)12-10-20/h2-6,9-12,18,22,24H,7-8,13-17H2,1H3
InChIKeyMHAVVYBLLFHOOT-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.36
Rot. Bonds5

About 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione

3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione (PubChem CID 15995944) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione
PubChem CID15995944
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione
SMILESCC1CCC(N2CC(=O)N(CCc3ccccc3)C(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C25H29FN2O2/c1-18-7-13-22(14-8-18)28-17-23(29)27(16-15-19-5-3-2-4-6-19)24(25(28)30)20-9-11-21(26)12-10-20/h2-6,9-12,18,22,24H,7-8,13-17H2,1H3
InChIKeyMHAVVYBLLFHOOT-UHFFFAOYSA-N
XLogP4.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione (CID 15995944) is 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione is CC1CCC(N2CC(=O)N(CCc3ccccc3)C(c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione?
The InChIKey is MHAVVYBLLFHOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-18-7-13-22(14-8-18)28-17-23(29)27(16-15-19-5-3-2-4-6-19)24(25(28)30)20-9-11-21(26)12-10-20/h2-6,9-12,18,22,24H,7-8,13-17H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione?
3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione has a molecular weight of 408.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione is sourced from PubChem (CID 15995944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).