(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C25H28F2N2O3 — CID 11495934

IUPAC(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](CO)c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N2O3/c1-14(2)9-21-24(31)28-23(17-10-15-5-3-4-6-16(15)11-17)25(32)29(21)22(13-30)19-8-7-18(26)12-20(19)27/h3-8,12,14,17,21-23,30H,9-11,13H2,1-2H3,(H,28,31)/t21-,22+,23-/m1/s1
InChIKeyVFUCISRJYLDARP-XPWALMASSA-N
MW442.51 g/mol
LogP3.15
Rot. Bonds6

About (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 11495934) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID11495934
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](CO)c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N2O3/c1-14(2)9-21-24(31)28-23(17-10-15-5-3-4-6-16(15)11-17)25(32)29(21)22(13-30)19-8-7-18(26)12-20(19)27/h3-8,12,14,17,21-23,30H,9-11,13H2,1-2H3,(H,28,31)/t21-,22+,23-/m1/s1
InChIKeyVFUCISRJYLDARP-XPWALMASSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 11495934) is (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](CO)c1ccc(F)cc1F.
What is the InChIKey of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is VFUCISRJYLDARP-XPWALMASSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-14(2)9-21-24(31)28-23(17-10-15-5-3-4-6-16(15)11-17)25(32)29(21)22(13-30)19-8-7-18(26)12-20(19)27/h3-8,12,14,17,21-23,30H,9-11,13H2,1-2H3,(H,28,31)/t21-,22+,23-/m1/s1.
What are the key properties of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 442.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 11495934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).