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

C29H21F6N3O4 — CID 121407895

IUPAC2-[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
SMILESO=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)ccc21
InChIInChI=1S/C29H21F6N3O4/c30-28(31,32)21-9-7-19-20(25(21)14-1-3-15(4-2-14)26-36-27(38-37-26)29(33,34)35)8-10-22(19)42-17-5-6-18-16(11-24(39)40)13-41-23(18)12-17/h1-7,9,12,16,22H,8,10-11,13H2,(H,39,40)(H,36,37,38)/t16?,22-/m1/s1
InChIKeyQTZLHNYDPDWDCN-VXNXSFHZSA-N
MW589.49 g/mol
LogP7.19
Rot. Bonds6

About 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

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 (PubChem CID 121407895) has the molecular formula C29H21F6N3O4 and a molecular weight of 589.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID121407895
Molecular FormulaC29H21F6N3O4
Molecular Weight589.49 g/mol
Exact Mass589.14
IUPAC Name2-[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
SMILESO=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)ccc21
InChIInChI=1S/C29H21F6N3O4/c30-28(31,32)21-9-7-19-20(25(21)14-1-3-15(4-2-14)26-36-27(38-37-26)29(33,34)35)8-10-22(19)42-17-5-6-18-16(11-24(39)40)13-41-23(18)12-17/h1-7,9,12,16,22H,8,10-11,13H2,(H,39,40)(H,36,37,38)/t16?,22-/m1/s1
InChIKeyQTZLHNYDPDWDCN-VXNXSFHZSA-N
XLogP7.19
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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
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
2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407963
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
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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408009
2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123640940
2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407984
2-[6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059057
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-[[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
2-[6-[[6-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77436840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is QTZLHNYDPDWDCN-VXNXSFHZSA-N. The full InChI is InChI=1S/C29H21F6N3O4/c30-28(31,32)21-9-7-19-20(25(21)14-1-3-15(4-2-14)26-36-27(38-37-26)29(33,34)35)8-10-22(19)42-17-5-6-18-16(11-24(39)40)13-41-23(18)12-17/h1-7,9,12,16,22H,8,10-11,13H2,(H,39,40)(H,36,37,38)/t16?,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 589.49 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121407895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).