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

C30H26F3N3O4 — CID 121408072

IUPACmethyl 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
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4n[nH]c(C)n4)cc3)ccc21
InChIInChI=1S/C30H26F3N3O4/c1-16-34-29(36-35-16)18-5-3-17(4-6-18)28-23-10-12-25(22(23)9-11-24(28)30(31,32)33)40-20-7-8-21-19(13-27(37)38-2)15-39-26(21)14-20/h3-9,11,14,19,25H,10,12-13,15H2,1-2H3,(H,34,35,36)/t19?,25-/m1/s1
InChIKeyHBGKYDSUNSMRFJ-OPEAARRCSA-N
MW549.55 g/mol
LogP6.57
Rot. Bonds6

About 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

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 (PubChem CID 121408072) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID121408072
Molecular FormulaC30H26F3N3O4
Molecular Weight549.55 g/mol
Exact Mass549.19
IUPAC Namemethyl 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
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4n[nH]c(C)n4)cc3)ccc21
InChIInChI=1S/C30H26F3N3O4/c1-16-34-29(36-35-16)18-5-3-17(4-6-18)28-23-10-12-25(22(23)9-11-24(28)30(31,32)33)40-20-7-8-21-19(13-27(37)38-2)15-39-26(21)14-20/h3-9,11,14,19,25H,10,12-13,15H2,1-2H3,(H,34,35,36)/t19?,25-/m1/s1
InChIKeyHBGKYDSUNSMRFJ-OPEAARRCSA-N
XLogP6.57
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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
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
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
2-[6-[[(1R)-7-fluoro-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]acetic acid
CID 121408003
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
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4n[nH]c(C)n4)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is HBGKYDSUNSMRFJ-OPEAARRCSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-16-34-29(36-35-16)18-5-3-17(4-6-18)28-23-10-12-25(22(23)9-11-24(28)30(31,32)33)40-20-7-8-21-19(13-27(37)38-2)15-39-26(21)14-20/h3-9,11,14,19,25H,10,12-13,15H2,1-2H3,(H,34,35,36)/t19?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.55 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121408072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).