2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid

C25H21F3N2O4 — CID 139560493

IUPAC2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3occ(C(F)(F)F)c3c2)c1
InChIInChI=1S/C25H21F3N2O4/c1-14-2-3-17(10-23(31)32)22(6-14)33-12-15-7-19(16-4-5-30-18(9-16)11-29)24-20(8-15)21(13-34-24)25(26,27)28/h2-9,13H,10-12,29H2,1H3,(H,31,32)
InChIKeyOUDZQIUFYWDEAR-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.49
Rot. Bonds7

About 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (PubChem CID 139560493) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
PubChem CID139560493
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3occ(C(F)(F)F)c3c2)c1
InChIInChI=1S/C25H21F3N2O4/c1-14-2-3-17(10-23(31)32)22(6-14)33-12-15-7-19(16-4-5-30-18(9-16)11-29)24-20(8-15)21(13-34-24)25(26,27)28/h2-9,13H,10-12,29H2,1H3,(H,31,32)
InChIKeyOUDZQIUFYWDEAR-UHFFFAOYSA-N
XLogP5.49
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (CID 139560493) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3occ(C(F)(F)F)c3c2)c1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The InChIKey is OUDZQIUFYWDEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-14-2-3-17(10-23(31)32)22(6-14)33-12-15-7-19(16-4-5-30-18(9-16)11-29)24-20(8-15)21(13-34-24)25(26,27)28/h2-9,13H,10-12,29H2,1H3,(H,31,32).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid has a molecular weight of 470.45 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is sourced from PubChem (CID 139560493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).