2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid

C27H21F3N2O3 — CID 170558781

IUPAC2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid
SMILESNc1nccc2ccc(-c3ccc4c(c3)[C@H](Oc3cc(C(F)(F)F)ccc3CC(=O)O)CC4)cc12
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)20-7-5-19(13-25(33)34)24(14-20)35-23-8-6-15-1-3-17(11-21(15)23)18-4-2-16-9-10-32-26(31)22(16)12-18/h1-5,7,9-12,14,23H,6,8,13H2,(H2,31,32)(H,33,34)/t23-/m1/s1
InChIKeyIDCSZYWSJLKLNT-HSZRJFAPSA-N
MW478.47 g/mol
LogP6.20
Rot. Bonds5

About 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid

2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 170558781) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID170558781
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid
SMILESNc1nccc2ccc(-c3ccc4c(c3)[C@H](Oc3cc(C(F)(F)F)ccc3CC(=O)O)CC4)cc12
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)20-7-5-19(13-25(33)34)24(14-20)35-23-8-6-15-1-3-17(11-21(15)23)18-4-2-16-9-10-32-26(31)22(16)12-18/h1-5,7,9-12,14,23H,6,8,13H2,(H2,31,32)(H,33,34)/t23-/m1/s1
InChIKeyIDCSZYWSJLKLNT-HSZRJFAPSA-N
XLogP6.20
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid (CID 170558781) is 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid is Nc1nccc2ccc(-c3ccc4c(c3)[C@H](Oc3cc(C(F)(F)F)ccc3CC(=O)O)CC4)cc12.
What is the InChIKey of 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is IDCSZYWSJLKLNT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c28-27(29,30)20-7-5-19(13-25(33)34)24(14-20)35-23-8-6-15-1-3-17(11-21(15)23)18-4-2-16-9-10-32-26(31)22(16)12-18/h1-5,7,9-12,14,23H,6,8,13H2,(H2,31,32)(H,33,34)/t23-/m1/s1.
What are the key properties of 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid?
2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 478.47 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R)-6-(1-aminoisoquinolin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 170558781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).