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

C27H24F3NO5 — CID 71769696

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

2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71769696) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 71769696
• Molecular Formula: C27H24F3NO5
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.16
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: COc1ccc(Cc2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cn1
• InChI: InChI=1S/C27H24F3NO5/c1-34-25-9-2-15(13-31-25)10-21-19-6-8-23(20(19)5-7-22(21)27(28,29)30)36-17-3-4-18-16(11-26(32)33)14-35-24(18)12-17/h2-5,7,9,12-13,16,23H,6,8,10-11,14H2,1H3,(H,32,33)/t16-,23-/m1/s1
• InChIKey: YMTXYZJOAKPTHE-WAIKUNEKSA-N
• XLogP: 5.72
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)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-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71769696) is 2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)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-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)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-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COc1ccc(Cc2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cn1.

What is the InChIKey of 2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is YMTXYZJOAKPTHE-WAIKUNEKSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-34-25-9-2-15(13-31-25)10-21-19-6-8-23(20(19)5-7-22(21)27(28,29)30)36-17-3-4-18-16(11-26(32)33)14-35-24(18)12-17/h2-5,7,9,12-13,16,23H,6,8,10-11,14H2,1H3,(H,32,33)/t16-,23-/m1/s1.

What are the key properties of 2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)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 499.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-[(6-methoxy-3-pyridinyl)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 71769696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).