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

C32H27F3N2O5 — CID 121408026

IUPACmethyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-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(-c4noc(C5CC5)n4)cc3)ccc21
InChIInChI=1S/C32H27F3N2O5/c1-39-28(38)14-20-16-40-27-15-21(8-9-22(20)27)41-26-13-11-24-23(26)10-12-25(32(33,34)35)29(24)17-2-4-18(5-3-17)30-36-31(42-37-30)19-6-7-19/h2-5,8-10,12,15,19-20,26H,6-7,11,13-14,16H2,1H3/t20?,26-/m1/s1
InChIKeyOYPRMGKBCPKLIA-NBXNUCLWSA-N
MW576.57 g/mol
LogP7.41
Rot. Bonds7

About methyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-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-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121408026) has the molecular formula C32H27F3N2O5 and a molecular weight of 576.57 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-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-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID121408026
Molecular FormulaC32H27F3N2O5
Molecular Weight576.57 g/mol
Exact Mass576.19
IUPAC Namemethyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-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(-c4noc(C5CC5)n4)cc3)ccc21
InChIInChI=1S/C32H27F3N2O5/c1-39-28(38)14-20-16-40-27-15-21(8-9-22(20)27)41-26-13-11-24-23(26)10-12-25(32(33,34)35)29(24)17-2-4-18(5-3-17)30-36-31(42-37-30)19-6-7-19/h2-5,8-10,12,15,19-20,26H,6-7,11,13-14,16H2,1H3/t20?,26-/m1/s1
InChIKeyOYPRMGKBCPKLIA-NBXNUCLWSA-N
XLogP7.41
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[6-[[(1R)-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 121408072
methyl 2-[6-[[4-(4-pyrimidin-5-ylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123888872
methyl 2-[6-[[(1R)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 162545412
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
methyl 2-[6-[[4-[4-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123882804
methyl 2-[(3S)-6-[[(1R)-4-[4-[(4,4-difluoro-1-hydroxycyclohexyl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 121407940
methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 129391607
methyl 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 121408115
2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407970
2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407895
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
2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-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-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121408026) is methyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-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-(5-cyclopropyl-1,2,4-oxadiazol-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-(5-cyclopropyl-1,2,4-oxadiazol-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(-c4noc(C5CC5)n4)cc3)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is OYPRMGKBCPKLIA-NBXNUCLWSA-N. The full InChI is InChI=1S/C32H27F3N2O5/c1-39-28(38)14-20-16-40-27-15-21(8-9-22(20)27)41-26-13-11-24-23(26)10-12-25(32(33,34)35)29(24)17-2-4-18(5-3-17)30-36-31(42-37-30)19-6-7-19/h2-5,8-10,12,15,19-20,26H,6-7,11,13-14,16H2,1H3/t20?,26-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-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-(5-cyclopropyl-1,2,4-oxadiazol-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 576.57 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-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 121408026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).