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

C26H29F3N2O3 — CID 11712585

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C26H29F3N2O3/c1-3-16(4-2)23-24(32)30-22(20-13-17-9-5-6-10-18(17)14-20)25(33)31(23)15-19-11-7-8-12-21(19)34-26(27,28)29/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,30,32)/t22-,23-/m1/s1
InChIKeyFXASFMXAMKPUTD-DHIUTWEWSA-N
MW474.52 g/mol
LogP4.63
Rot. Bonds7

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione (PubChem CID 11712585) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
PubChem CID11712585
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C26H29F3N2O3/c1-3-16(4-2)23-24(32)30-22(20-13-17-9-5-6-10-18(17)14-20)25(33)31(23)15-19-11-7-8-12-21(19)34-26(27,28)29/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,30,32)/t22-,23-/m1/s1
InChIKeyFXASFMXAMKPUTD-DHIUTWEWSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione with MolForge

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Related Compounds

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
CID 11569095
3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione
CID 69370992
(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11619735
1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 69372846
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride
CID 59818040
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(2-morpholin-4-ylphenyl)methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 59818045
N-[2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]phenyl]methanesulfonamide
CID 11634439
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 59817928
(3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11590682
3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione
CID 69370104
4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarbaldehyde
CID 86623578
(6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-(hydroxymethyl)-4-sulfanylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 71056222

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione (CID 11712585) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is FXASFMXAMKPUTD-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-3-16(4-2)23-24(32)30-22(20-13-17-9-5-6-10-18(17)14-20)25(33)31(23)15-19-11-7-8-12-21(19)34-26(27,28)29/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,30,32)/t22-,23-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 474.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 11712585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).