(3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol

C25H25F4NO2 — CID 58298394

About (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol

(3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol (PubChem CID 58298394) has the molecular formula C25H25F4NO2 and a molecular weight of 447.47 g/mol. Its IUPAC name is (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol.

Molecular Properties

• Compound Name: (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol
• PubChem CID: 58298394
• Molecular Formula: C25H25F4NO2
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.18
• IUPAC Name: (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol
• SMILES: CC(C)(C[C@@](O)(CCc1cccc2ncccc12)C(F)(F)F)c1cc(F)cc2c1OCC2
• InChI: InChI=1S/C25H25F4NO2/c1-23(2,20-14-18(26)13-17-9-12-32-22(17)20)15-24(31,25(27,28)29)10-8-16-5-3-7-21-19(16)6-4-11-30-21/h3-7,11,13-14,31H,8-10,12,15H2,1-2H3/t24-/m0/s1
• InChIKey: GFHPQENNVSKWLG-DEOSSOPVSA-N
• XLogP: 5.90
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol?

The IUPAC name of (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol (CID 58298394) is (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol.

What is the SMILES notation for (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol?

The canonical SMILES for (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol is CC(C)(C[C@@](O)(CCc1cccc2ncccc12)C(F)(F)F)c1cc(F)cc2c1OCC2.

What is the InChIKey of (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol?

The InChIKey is GFHPQENNVSKWLG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25F4NO2/c1-23(2,20-14-18(26)13-17-9-12-32-22(17)20)15-24(31,25(27,28)29)10-8-16-5-3-7-21-19(16)6-4-11-30-21/h3-7,11,13-14,31H,8-10,12,15H2,1-2H3/t24-/m0/s1.

What are the key properties of (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol?

(3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol has a molecular weight of 447.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol is sourced from PubChem (CID 58298394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).