[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone

C27H20F4N2O — CID 51982652

About [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone

[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone (PubChem CID 51982652) has the molecular formula C27H20F4N2O and a molecular weight of 464.46 g/mol. Its IUPAC name is [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
• PubChem CID: 51982652
• Molecular Formula: C27H20F4N2O
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.15
• IUPAC Name: [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
• SMILES: O=C(c1cc(F)c(F)c(F)c1F)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1
• InChI: InChI=1S/C27H20F4N2O/c28-21-15-20(22(29)24(31)23(21)30)27(34)33-26(17-10-5-2-6-11-17)19-13-7-12-18(25(19)32-33)14-16-8-3-1-4-9-16/h1-6,8-11,14-15,19,26H,7,12-13H2/b18-14-/t19-,26-/m0/s1
• InChIKey: OEEMHTKZNBDQSK-YVRINPPYSA-N
• XLogP: 6.68
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?

The IUPAC name of [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone (CID 51982652) is [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone.

What is the SMILES notation for [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?

The canonical SMILES for [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1F)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1.

What is the InChIKey of [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?

The InChIKey is OEEMHTKZNBDQSK-YVRINPPYSA-N. The full InChI is InChI=1S/C27H20F4N2O/c28-21-15-20(22(29)24(31)23(21)30)27(34)33-26(17-10-5-2-6-11-17)19-13-7-12-18(25(19)32-33)14-16-8-3-1-4-9-16/h1-6,8-11,14-15,19,26H,7,12-13H2/b18-14-/t19-,26-/m0/s1.

What are the key properties of [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?

[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone has a molecular weight of 464.46 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone is sourced from PubChem (CID 51982652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).