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

C23H23FN2O4 — CID 3237205

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCC1
InChIInChI=1S/C23H23FN2O4/c24-17-8-6-16(7-9-17)22-23(28)25(18-3-1-2-4-18)13-21(27)26(22)12-15-5-10-19-20(11-15)30-14-29-19/h5-11,18,22H,1-4,12-14H2
InChIKeyCISQWTBXCLPQRQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.41
Rot. Bonds4

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

4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione (PubChem CID 3237205) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione
PubChem CID3237205
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCC1
InChIInChI=1S/C23H23FN2O4/c24-17-8-6-16(7-9-17)22-23(28)25(18-3-1-2-4-18)13-21(27)26(22)12-15-5-10-19-20(11-15)30-14-29-19/h5-11,18,22H,1-4,12-14H2
InChIKeyCISQWTBXCLPQRQ-UHFFFAOYSA-N
XLogP3.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.41
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)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione (CID 3237205) is 4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione is O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione?
The InChIKey is CISQWTBXCLPQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c24-17-8-6-16(7-9-17)22-23(28)25(18-3-1-2-4-18)13-21(27)26(22)12-15-5-10-19-20(11-15)30-14-29-19/h5-11,18,22H,1-4,12-14H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione?
4-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione has a molecular weight of 410.45 g/mol, XLogP of 3.41, 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)-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione is sourced from PubChem (CID 3237205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).