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

C26H29F3N2O4S — CID 59818032

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N2O4S/c1-3-17(4-2)23-24(32)30-22(20-13-18-7-5-6-8-19(18)14-20)25(33)31(23)15-16-9-11-21(12-10-16)36(34,35)26(27,28)29/h5-12,17,20,22-23H,3-4,13-15H2,1-2H3,(H,30,32)/t22-,23-/m1/s1
InChIKeyFIWMJYOHUHQTHK-DHIUTWEWSA-N
MW522.59 g/mol
LogP4.03
Rot. Bonds7

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 59818032) has the molecular formula C26H29F3N2O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID59818032
Molecular FormulaC26H29F3N2O4S
Molecular Weight522.59 g/mol
Exact Mass522.18
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N2O4S/c1-3-17(4-2)23-24(32)30-22(20-13-18-7-5-6-8-19(18)14-20)25(33)31(23)15-16-9-11-21(12-10-16)36(34,35)26(27,28)29/h5-12,17,20,22-23H,3-4,13-15H2,1-2H3,(H,30,32)/t22-,23-/m1/s1
InChIKeyFIWMJYOHUHQTHK-DHIUTWEWSA-N
XLogP4.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]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)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione (CID 59818032) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-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-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione is CCC(CC)[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-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is FIWMJYOHUHQTHK-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H29F3N2O4S/c1-3-17(4-2)23-24(32)30-22(20-13-18-7-5-6-8-19(18)14-20)25(33)31(23)15-16-9-11-21(12-10-16)36(34,35)26(27,28)29/h5-12,17,20,22-23H,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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 522.59 g/mol, XLogP of 4.03, 7 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-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 59818032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).