(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

C34H26F6N2O3 — CID 23806137

About (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23806137) has the molecular formula C34H26F6N2O3 and a molecular weight of 624.58 g/mol. Its IUPAC name is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

Molecular Properties

• Compound Name: (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
• PubChem CID: 23806137
• Molecular Formula: C34H26F6N2O3
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.18
• IUPAC Name: (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
• SMILES: O=C1c2ccccc2[C@@]2(Cc3ccccc3N(CC(F)(F)F)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C34H26F6N2O3/c35-33(36,37)20-42-28-12-6-2-7-23(28)17-32(31(42)45)27-11-5-3-9-25(27)30(44)41(29(32)22-15-13-21(19-43)14-16-22)18-24-8-1-4-10-26(24)34(38,39)40/h1-16,29,43H,17-20H2/t29-,32-/m0/s1
• InChIKey: OQTWMKNNDINULO-NYDCQLBNSA-N
• XLogP: 6.98
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?

The IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23806137) is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

What is the SMILES notation for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?

The canonical SMILES for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is O=C1c2ccccc2[C@@]2(Cc3ccccc3N(CC(F)(F)F)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F.

What is the InChIKey of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?

The InChIKey is OQTWMKNNDINULO-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H26F6N2O3/c35-33(36,37)20-42-28-12-6-2-7-23(28)17-32(31(42)45)27-11-5-3-9-25(27)30(44)41(29(32)22-15-13-21(19-43)14-16-22)18-24-8-1-4-10-26(24)34(38,39)40/h1-16,29,43H,17-20H2/t29-,32-/m0/s1.

What are the key properties of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 624.58 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23806137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).