(5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

C20H15F6N3O — CID 170178733

About (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

(5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (PubChem CID 170178733) has the molecular formula C20H15F6N3O and a molecular weight of 427.35 g/mol. Its IUPAC name is (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

Molecular Properties

• Compound Name: (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
• PubChem CID: 170178733
• Molecular Formula: C20H15F6N3O
• Molecular Weight: 427.35 g/mol
• Exact Mass: 427.11
• IUPAC Name: (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
• SMILES: C[C@H](/N=C1\NC(=O)[C@@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21)C(F)(F)F
• InChI: InChI=1S/C20H15F6N3O/c1-10(19(21,22)23)28-16-12-5-4-11(20(24,25)26)9-14(12)18(17(30)29-16)7-6-15-13(18)3-2-8-27-15/h2-5,8-10H,6-7H2,1H3,(H,28,29,30)/t10-,18+/m0/s1
• InChIKey: LXVZYLAZHCXHNY-XTZNXHDOSA-N
• XLogP: 4.16
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.35
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?

The IUPAC name of (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (CID 170178733) is (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

What is the SMILES notation for (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?

The canonical SMILES for (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is C[C@H](/N=C1\NC(=O)[C@@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21)C(F)(F)F.

What is the InChIKey of (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?

The InChIKey is LXVZYLAZHCXHNY-XTZNXHDOSA-N. The full InChI is InChI=1S/C20H15F6N3O/c1-10(19(21,22)23)28-16-12-5-4-11(20(24,25)26)9-14(12)18(17(30)29-16)7-6-15-13(18)3-2-8-27-15/h2-5,8-10H,6-7H2,1H3,(H,28,29,30)/t10-,18+/m0/s1.

What are the key properties of (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?

(5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one has a molecular weight of 427.35 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is sourced from PubChem (CID 170178733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).