methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H27F4N3O4 — CID 121408127

About methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121408127) has the molecular formula C31H27F4N3O4 and a molecular weight of 581.57 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 121408127
• Molecular Formula: C31H27F4N3O4
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.19
• IUPAC Name: methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5ccc(-c6nc(C)n(C)n6)cc5)c(C(F)(F)F)cc(F)c43)ccc21
• InChI: InChI=1S/C31H27F4N3O4/c1-16-36-30(37-38(16)2)18-6-4-17(5-7-18)28-22-10-11-25(29(22)24(32)14-23(28)31(33,34)35)42-20-8-9-21-19(12-27(39)40-3)15-41-26(21)13-20/h4-9,13-14,19,25H,10-12,15H2,1-3H3/t19-,25-/m1/s1
• InChIKey: COHHRZKEHWRFLZ-KBMIEXCESA-N
• XLogP: 6.72
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121408127) is methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5ccc(-c6nc(C)n(C)n6)cc5)c(C(F)(F)F)cc(F)c43)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is COHHRZKEHWRFLZ-KBMIEXCESA-N. The full InChI is InChI=1S/C31H27F4N3O4/c1-16-36-30(37-38(16)2)18-6-4-17(5-7-18)28-22-10-11-25(29(22)24(32)14-23(28)31(33,34)35)42-20-8-9-21-19(12-27(39)40-3)15-41-26(21)13-20/h4-9,13-14,19,25H,10-12,15H2,1-3H3/t19-,25-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 581.57 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(1R)-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 121408127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).