[(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C30H33F3N2O — CID 144510717

About [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 144510717) has the molecular formula C30H33F3N2O and a molecular weight of 494.60 g/mol. Its IUPAC name is [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 144510717
• Molecular Formula: C30H33F3N2O
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.25
• IUPAC Name: [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCCC[C@@H]1C[C@@H](C=C1CC(c3ccccc3)C1)C2
• InChI: InChI=1S/C30H33F3N2O/c31-30(32,33)26-16-24-19-35(11-9-27(24)34-18-26)28(36)29-10-5-4-8-25(29)15-21(17-29)12-20-13-23(14-20)22-6-2-1-3-7-22/h1-3,6-7,12,16,18,21,23,25H,4-5,8-11,13-15,17,19H2/b20-12-/t21-,23?,25-,29-/m1/s1
• InChIKey: REXRQHKGFFQHSO-OILQWWFUSA-N
• XLogP: 7.08
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 144510717) is [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCCC[C@@H]1C[C@@H](C=C1CC(c3ccccc3)C1)C2.

What is the InChIKey of [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is REXRQHKGFFQHSO-OILQWWFUSA-N. The full InChI is InChI=1S/C30H33F3N2O/c31-30(32,33)26-16-24-19-35(11-9-27(24)34-18-26)28(36)29-10-5-4-8-25(29)15-21(17-29)12-20-13-23(14-20)22-6-2-1-3-7-22/h1-3,6-7,12,16,18,21,23,25H,4-5,8-11,13-15,17,19H2/b20-12-/t21-,23?,25-,29-/m1/s1.

What are the key properties of [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 494.60 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 144510717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).