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

C25H27F3N2O4S — CID 69242897

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N2O4S/c1-15(2)11-21-23(31)29-22(19-12-17-5-3-4-6-18(17)13-19)24(32)30(21)14-16-7-9-20(10-8-16)35(33,34)25(26,27)28/h3-10,15,19,21-22H,11-14H2,1-2H3,(H,29,31)/t21-,22-/m1/s1
InChIKeyXIQUGAYTMPTUMY-FGZHOGPDSA-N
MW508.56 g/mol
LogP3.64
Rot. Bonds6

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 69242897) has the molecular formula C25H27F3N2O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID69242897
Molecular FormulaC25H27F3N2O4S
Molecular Weight508.56 g/mol
Exact Mass508.16
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N2O4S/c1-15(2)11-21-23(31)29-22(19-12-17-5-3-4-6-18(17)13-19)24(32)30(21)14-16-7-9-20(10-8-16)35(33,34)25(26,27)28/h3-10,15,19,21-22H,11-14H2,1-2H3,(H,29,31)/t21-,22-/m1/s1
InChIKeyXIQUGAYTMPTUMY-FGZHOGPDSA-N
XLogP3.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione (CID 69242897) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is XIQUGAYTMPTUMY-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H27F3N2O4S/c1-15(2)11-21-23(31)29-22(19-12-17-5-3-4-6-18(17)13-19)24(32)30(21)14-16-7-9-20(10-8-16)35(33,34)25(26,27)28/h3-10,15,19,21-22H,11-14H2,1-2H3,(H,29,31)/t21-,22-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 508.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 69242897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).