(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one

C54H52F6N6O4 — CID 161385831

About (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one

(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one (PubChem CID 161385831) has the molecular formula C54H52F6N6O4 and a molecular weight of 963.04 g/mol. Its IUPAC name is (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one
• PubChem CID: 161385831
• Molecular Formula: C54H52F6N6O4
• Molecular Weight: 963.04 g/mol
• Exact Mass: 962.40
• IUPAC Name: (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one
• SMILES: Cc1cn(-c2ccc(/C=C3\CCCN([C@@H]4CCc5cc(OC(F)(F)F)ccc54)C3=O)cc2C)cn1.Cc1cn(-c2ccc(/C=C3\CCCN([C@H]4CCc5cc(OC(F)(F)F)ccc54)C3=O)cc2C)cn1
• InChI: InChI=1S/2C27H26F3N3O2/c2*1-17-12-19(5-9-24(17)32-15-18(2)31-16-32)13-21-4-3-11-33(26(21)34)25-10-6-20-14-22(7-8-23(20)25)35-27(28,29)30/h2*5,7-9,12-16,25H,3-4,6,10-11H2,1-2H3/b2*21-13+/t2*25-/m10/s1
• InChIKey: VSIGKMARAHKKTB-LXLPFENGSA-N
• XLogP: 12.16
• TPSA: 94.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.04
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one?

The IUPAC name of (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one (CID 161385831) is (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one.

What is the SMILES notation for (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one?

The canonical SMILES for (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one is Cc1cn(-c2ccc(/C=C3\CCCN([C@@H]4CCc5cc(OC(F)(F)F)ccc54)C3=O)cc2C)cn1.Cc1cn(-c2ccc(/C=C3\CCCN([C@H]4CCc5cc(OC(F)(F)F)ccc54)C3=O)cc2C)cn1.

What is the InChIKey of (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one?

The InChIKey is VSIGKMARAHKKTB-LXLPFENGSA-N. The full InChI is InChI=1S/2C27H26F3N3O2/c2*1-17-12-19(5-9-24(17)32-15-18(2)31-16-32)13-21-4-3-11-33(26(21)34)25-10-6-20-14-22(7-8-23(20)25)35-27(28,29)30/h2*5,7-9,12-16,25H,3-4,6,10-11H2,1-2H3/b2*21-13+/t2*25-/m10/s1.

What are the key properties of (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one?

(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one has a molecular weight of 963.04 g/mol, XLogP of 12.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one is sourced from PubChem (CID 161385831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).