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

C26H29F3N2O2 — CID 11576176

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N2O2/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)26(27,28)29/h5-12,17,20,22-23H,3-4,13-15H2,1-2H3,(H,30,32)/t22-,23-/m1/s1
InChIKeyOXKMEQOTWAQNMF-DHIUTWEWSA-N
MW458.52 g/mol
LogP4.75
Rot. Bonds6

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 11576176) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID11576176
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N2O2/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)26(27,28)29/h5-12,17,20,22-23H,3-4,13-15H2,1-2H3,(H,30,32)/t22-,23-/m1/s1
InChIKeyOXKMEQOTWAQNMF-DHIUTWEWSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 11576176) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(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-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is OXKMEQOTWAQNMF-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H29F3N2O2/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)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-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 458.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 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-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 11576176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).