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

C23H27F3N4O2 — CID 69245147

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1cnn(C)c1C(F)(F)F
InChIInChI=1S/C23H27F3N4O2/c1-13(2)8-18-21(31)28-19(16-9-14-6-4-5-7-15(14)10-16)22(32)30(18)12-17-11-27-29(3)20(17)23(24,25)26/h4-7,11,13,16,18-19H,8-10,12H2,1-3H3,(H,28,31)/t18-,19-/m1/s1
InChIKeyVSZLBKWJUMGELM-RTBURBONSA-N
MW448.49 g/mol
LogP3.10
Rot. Bonds5

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione (PubChem CID 69245147) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione
PubChem CID69245147
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1cnn(C)c1C(F)(F)F
InChIInChI=1S/C23H27F3N4O2/c1-13(2)8-18-21(31)28-19(16-9-14-6-4-5-7-15(14)10-16)22(32)30(18)12-17-11-27-29(3)20(17)23(24,25)26/h4-7,11,13,16,18-19H,8-10,12H2,1-3H3,(H,28,31)/t18-,19-/m1/s1
InChIKeyVSZLBKWJUMGELM-RTBURBONSA-N
XLogP3.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 69244378
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 69243594
2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetic acid
CID 141070648
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(thiadiazol-4-yl)phenyl]methyl]piperazine-2,5-dione
CID 11655550
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 69243758
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[2-(4-methylsulfonylphenyl)ethyl]piperazine-2,5-dione
CID 69243206
2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 123423854
2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-[5-(trifluoromethyl)furan-2-yl]acetamide
CID 142667737
3-cyclopropyl-6-(2-methylpropyl)-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64885635
(2R)-2-[(2R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 71248071
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione
CID 59817949
(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

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione (CID 69245147) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]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-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1cnn(C)c1C(F)(F)F.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione?
The InChIKey is VSZLBKWJUMGELM-RTBURBONSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-13(2)8-18-21(31)28-19(16-9-14-6-4-5-7-15(14)10-16)22(32)30(18)12-17-11-27-29(3)20(17)23(24,25)26/h4-7,11,13,16,18-19H,8-10,12H2,1-3H3,(H,28,31)/t18-,19-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione has a molecular weight of 448.49 g/mol, XLogP of 3.10, 5 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-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 69245147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).