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

C32H29F3N2O4 — CID 121408040

IUPACmethyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4cc(C)nn4C)cc3)ccc21
InChIInChI=1S/C32H29F3N2O4/c1-18-14-27(37(2)36-18)19-4-6-20(7-5-19)31-25-11-13-28(24(25)10-12-26(31)32(33,34)35)41-22-8-9-23-21(15-30(38)39-3)17-40-29(23)16-22/h4-10,12,14,16,21,28H,11,13,15,17H2,1-3H3/t21?,28-/m1/s1
InChIKeyFLVMOCIUYXKBFA-ZSTWXAJCSA-N
MW562.59 g/mol
LogP7.19
Rot. Bonds6

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

methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121408040) has the molecular formula C32H29F3N2O4 and a molecular weight of 562.59 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID121408040
Molecular FormulaC32H29F3N2O4
Molecular Weight562.59 g/mol
Exact Mass562.21
IUPAC Namemethyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4cc(C)nn4C)cc3)ccc21
InChIInChI=1S/C32H29F3N2O4/c1-18-14-27(37(2)36-18)19-4-6-20(7-5-19)31-25-11-13-28(24(25)10-12-26(31)32(33,34)35)41-22-8-9-23-21(15-30(38)39-3)17-40-29(23)16-22/h4-10,12,14,16,21,28H,11,13,15,17H2,1-3H3/t21?,28-/m1/s1
InChIKeyFLVMOCIUYXKBFA-ZSTWXAJCSA-N
XLogP7.19
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-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-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121408040) is methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-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-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4cc(C)nn4C)cc3)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is FLVMOCIUYXKBFA-ZSTWXAJCSA-N. The full InChI is InChI=1S/C32H29F3N2O4/c1-18-14-27(37(2)36-18)19-4-6-20(7-5-19)31-25-11-13-28(24(25)10-12-26(31)32(33,34)35)41-22-8-9-23-21(15-30(38)39-3)17-40-29(23)16-22/h4-10,12,14,16,21,28H,11,13,15,17H2,1-3H3/t21?,28-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 562.59 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 121408040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).