methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C27H28F3NO4 — CID 90313876

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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)c4CN3CC4CC4C3)ccc21
InChIInChI=1S/C27H28F3NO4/c1-33-26(32)9-17-14-34-25-10-18(2-3-19(17)25)35-24-7-5-20-21(24)4-6-23(27(28,29)30)22(20)13-31-11-15-8-16(15)12-31/h2-4,6,10,15-17,24H,5,7-9,11-14H2,1H3/t15?,16?,17-,24-/m1/s1
InChIKeyCTSDYQKZUZSCHO-KRYNHXJFSA-N
MW487.52 g/mol
LogP5.26
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90313876) has the molecular formula C27H28F3NO4 and a molecular weight of 487.52 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90313876
Molecular FormulaC27H28F3NO4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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)c4CN3CC4CC4C3)ccc21
InChIInChI=1S/C27H28F3NO4/c1-33-26(32)9-17-14-34-25-10-18(2-3-19(17)25)35-24-7-5-20-21(24)4-6-23(27(28,29)30)22(20)13-31-11-15-8-16(15)12-31/h2-4,6,10,15-17,24H,5,7-9,11-14H2,1H3/t15?,16?,17-,24-/m1/s1
InChIKeyCTSDYQKZUZSCHO-KRYNHXJFSA-N
XLogP5.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90313876) is methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-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)c4CN3CC4CC4C3)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is CTSDYQKZUZSCHO-KRYNHXJFSA-N. The full InChI is InChI=1S/C27H28F3NO4/c1-33-26(32)9-17-14-34-25-10-18(2-3-19(17)25)35-24-7-5-20-21(24)4-6-23(27(28,29)30)22(20)13-31-11-15-8-16(15)12-31/h2-4,6,10,15-17,24H,5,7-9,11-14H2,1H3/t15?,16?,17-,24-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 487.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90313876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).