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

C25H27FN2O4 — CID 3502730

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione
SMILESCC1CCC(N2CC(=O)N(Cc3ccc4c(c3)OCO4)C(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C25H27FN2O4/c1-16-2-9-20(10-3-16)27-14-23(29)28(13-17-4-11-21-22(12-17)32-15-31-21)24(25(27)30)18-5-7-19(26)8-6-18/h4-8,11-12,16,20,24H,2-3,9-10,13-15H2,1H3
InChIKeyAOVPMYGYYZHBID-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.05
Rot. Bonds4

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

4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione (PubChem CID 3502730) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione
PubChem CID3502730
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione
SMILESCC1CCC(N2CC(=O)N(Cc3ccc4c(c3)OCO4)C(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C25H27FN2O4/c1-16-2-9-20(10-3-16)27-14-23(29)28(13-17-4-11-21-22(12-17)32-15-31-21)24(25(27)30)18-5-7-19(26)8-6-18/h4-8,11-12,16,20,24H,2-3,9-10,13-15H2,1H3
InChIKeyAOVPMYGYYZHBID-UHFFFAOYSA-N
XLogP4.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione (CID 3502730) is 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione is CC1CCC(N2CC(=O)N(Cc3ccc4c(c3)OCO4)C(c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione?
The InChIKey is AOVPMYGYYZHBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-16-2-9-20(10-3-16)27-14-23(29)28(13-17-4-11-21-22(12-17)32-15-31-21)24(25(27)30)18-5-7-19(26)8-6-18/h4-8,11-12,16,20,24H,2-3,9-10,13-15H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione?
4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione has a molecular weight of 438.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione is sourced from PubChem (CID 3502730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).