methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H32F3NO5 — CID 90313908

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CC(C)OC(C)C3)ccc21
InChIInChI=1S/C28H32F3NO5/c1-16-12-32(13-17(2)36-16)14-23-21-7-9-25(22(21)6-8-24(23)28(29,30)31)37-19-4-5-20-18(10-27(33)34-3)15-35-26(20)11-19/h4-6,8,11,16-18,25H,7,9-10,12-15H2,1-3H3/t16?,17?,18-,25-/m1/s1
InChIKeyMSXNTBJUWLDHDJ-ZRDUSLRESA-N
MW519.56 g/mol
LogP5.42
Rot. Bonds6

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

methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90313908) has the molecular formula C28H32F3NO5 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90313908
Molecular FormulaC28H32F3NO5
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CC(C)OC(C)C3)ccc21
InChIInChI=1S/C28H32F3NO5/c1-16-12-32(13-17(2)36-16)14-23-21-7-9-25(22(21)6-8-24(23)28(29,30)31)37-19-4-5-20-18(10-27(33)34-3)15-35-26(20)11-19/h4-6,8,11,16-18,25H,7,9-10,12-15H2,1-3H3/t16?,17?,18-,25-/m1/s1
InChIKeyMSXNTBJUWLDHDJ-ZRDUSLRESA-N
XLogP5.42
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-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-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90313908) is methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-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-[(2,6-dimethylmorpholin-4-yl)methyl]-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-[(2,6-dimethylmorpholin-4-yl)methyl]-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]3CCc4c3ccc(C(F)(F)F)c4CN3CC(C)OC(C)C3)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is MSXNTBJUWLDHDJ-ZRDUSLRESA-N. The full InChI is InChI=1S/C28H32F3NO5/c1-16-12-32(13-17(2)36-16)14-23-21-7-9-25(22(21)6-8-24(23)28(29,30)31)37-19-4-5-20-18(10-27(33)34-3)15-35-26(20)11-19/h4-6,8,11,16-18,25H,7,9-10,12-15H2,1-3H3/t16?,17?,18-,25-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 519.56 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90313908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).