(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione

C31H37F3N2O4 — CID 162147089

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)CC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H37F3N2O4/c1-18(2)14-24-28(38)35-26(22-15-20-8-6-7-9-21(20)16-22)29(39)36(24)27(25(37)17-30(3,4)5)19-10-12-23(13-11-19)40-31(32,33)34/h6-13,18,22,24,26-27H,14-17H2,1-5H3,(H,35,38)/t24-,26-,27-/m1/s1
InChIKeyZKRVTBFCRMLXRO-ZRJLEYOISA-N
MW558.64 g/mol
LogP5.79
Rot. Bonds8

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 162147089) has the molecular formula C31H37F3N2O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID162147089
Molecular FormulaC31H37F3N2O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)CC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H37F3N2O4/c1-18(2)14-24-28(38)35-26(22-15-20-8-6-7-9-21(20)16-22)29(39)36(24)27(25(37)17-30(3,4)5)19-10-12-23(13-11-19)40-31(32,33)34/h6-13,18,22,24,26-27H,14-17H2,1-5H3,(H,35,38)/t24-,26-,27-/m1/s1
InChIKeyZKRVTBFCRMLXRO-ZRJLEYOISA-N
XLogP5.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione (CID 162147089) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)CC(C)(C)C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is ZKRVTBFCRMLXRO-ZRJLEYOISA-N. The full InChI is InChI=1S/C31H37F3N2O4/c1-18(2)14-24-28(38)35-26(22-15-20-8-6-7-9-21(20)16-22)29(39)36(24)27(25(37)17-30(3,4)5)19-10-12-23(13-11-19)40-31(32,33)34/h6-13,18,22,24,26-27H,14-17H2,1-5H3,(H,35,38)/t24-,26-,27-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 558.64 g/mol, XLogP of 5.79, 8 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)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 162147089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).