(1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C27H31F4NO5 — CID 122636781

About (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636781) has the molecular formula C27H31F4NO5 and a molecular weight of 525.54 g/mol. Its IUPAC name is (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• PubChem CID: 122636781
• Molecular Formula: C27H31F4NO5
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• SMILES: Cc1ccc([C@@H](C)OCC(O)CNC(C)(C)Cc2ccc(F)c(C(F)(F)F)c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
• InChI: InChI=1S/C27H31F4NO5/c1-13-5-7-17(20-21-22(25(34)35)24(21)37-23(13)20)14(2)36-12-16(33)11-32-26(3,4)10-15-6-8-19(28)18(9-15)27(29,30)31/h5-9,14,16,21-22,24,32-33H,10-12H2,1-4H3,(H,34,35)/t14-,16?,21+,22+,24+/m1/s1
• InChIKey: CNGIXLHRDLVFNU-NZGVLPOBSA-N
• XLogP: 4.76
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636781) is (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

What is the SMILES notation for (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The canonical SMILES for (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1ccc([C@@H](C)OCC(O)CNC(C)(C)Cc2ccc(F)c(C(F)(F)F)c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21.

What is the InChIKey of (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The InChIKey is CNGIXLHRDLVFNU-NZGVLPOBSA-N. The full InChI is InChI=1S/C27H31F4NO5/c1-13-5-7-17(20-21-22(25(34)35)24(21)37-23(13)20)14(2)36-12-16(33)11-32-26(3,4)10-15-6-8-19(28)18(9-15)27(29,30)31/h5-9,14,16,21-22,24,32-33H,10-12H2,1-4H3,(H,34,35)/t14-,16?,21+,22+,24+/m1/s1.

What are the key properties of (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

(1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 525.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1aS,6bR)-6-[(1R)-1-[3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).