2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H25F4NO5 — CID 121408277

IUPAC2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1cc(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)ccc1=O
InChIInChI=1S/C32H25F4NO5/c1-37-15-19(6-11-28(37)38)17-2-4-18(5-3-17)30-23-9-10-26(31(23)25(33)14-24(30)32(34,35)36)42-21-7-8-22-20(12-29(39)40)16-41-27(22)13-21/h2-8,11,13-15,20,26H,9-10,12,16H2,1H3,(H,39,40)/t20?,26-/m1/s1
InChIKeyPDGXRQRIFDIQPG-NBXNUCLWSA-N
MW579.55 g/mol
LogP6.89
Rot. Bonds6

About 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121408277) has the molecular formula C32H25F4NO5 and a molecular weight of 579.55 g/mol. Its IUPAC name is 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-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)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID121408277
Molecular FormulaC32H25F4NO5
Molecular Weight579.55 g/mol
Exact Mass579.17
IUPAC Name2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCn1cc(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)ccc1=O
InChIInChI=1S/C32H25F4NO5/c1-37-15-19(6-11-28(37)38)17-2-4-18(5-3-17)30-23-9-10-26(31(23)25(33)14-24(30)32(34,35)36)42-21-7-8-22-20(12-29(39)40)16-41-27(22)13-21/h2-8,11,13-15,20,26H,9-10,12,16H2,1H3,(H,39,40)/t20?,26-/m1/s1
InChIKeyPDGXRQRIFDIQPG-NBXNUCLWSA-N
XLogP6.89
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-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)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121408277) is 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-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)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-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)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cn1cc(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)ccc1=O.
What is the InChIKey of 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is PDGXRQRIFDIQPG-NBXNUCLWSA-N. The full InChI is InChI=1S/C32H25F4NO5/c1-37-15-19(6-11-28(37)38)17-2-4-18(5-3-17)30-23-9-10-26(31(23)25(33)14-24(30)32(34,35)36)42-21-7-8-22-20(12-29(39)40)16-41-27(22)13-21/h2-8,11,13-15,20,26H,9-10,12,16H2,1H3,(H,39,40)/t20?,26-/m1/s1.
What are the key properties of 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 579.55 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-7-fluoro-4-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 121408277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).