2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H31F3N2O6 — CID 90313998

IUPAC2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCOC(=O)N1CCN(Cc2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)O)CC1
InChIInChI=1S/C28H31F3N2O6/c1-2-37-27(36)33-11-9-32(10-12-33)15-22-20-6-8-24(21(20)5-7-23(22)28(29,30)31)39-18-3-4-19-17(13-26(34)35)16-38-25(19)14-18/h3-5,7,14,17,24H,2,6,8-13,15-16H2,1H3,(H,34,35)/t17?,24-/m1/s1
InChIKeyXUPSCTUWHYKSHI-FZYLFJGDSA-N
MW548.56 g/mol
LogP5.00
Rot. Bonds7

About 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90313998) has the molecular formula C28H31F3N2O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90313998
Molecular FormulaC28H31F3N2O6
Molecular Weight548.56 g/mol
Exact Mass548.21
IUPAC Name2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCOC(=O)N1CCN(Cc2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)O)CC1
InChIInChI=1S/C28H31F3N2O6/c1-2-37-27(36)33-11-9-32(10-12-33)15-22-20-6-8-24(21(20)5-7-23(22)28(29,30)31)39-18-3-4-19-17(13-26(34)35)16-38-25(19)14-18/h3-5,7,14,17,24H,2,6,8-13,15-16H2,1H3,(H,34,35)/t17?,24-/m1/s1
InChIKeyXUPSCTUWHYKSHI-FZYLFJGDSA-N
XLogP5.00
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90313998) is 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-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)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCOC(=O)N1CCN(Cc2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)O)CC1.
What is the InChIKey of 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is XUPSCTUWHYKSHI-FZYLFJGDSA-N. The full InChI is InChI=1S/C28H31F3N2O6/c1-2-37-27(36)33-11-9-32(10-12-33)15-22-20-6-8-24(21(20)5-7-23(22)28(29,30)31)39-18-3-4-19-17(13-26(34)35)16-38-25(19)14-18/h3-5,7,14,17,24H,2,6,8-13,15-16H2,1H3,(H,34,35)/t17?,24-/m1/s1.
What are the key properties of 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 548.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-4-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90313998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).