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

C24H19F3N2O4 — CID 139560323

IUPAC2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c(C(F)(F)F)coc23)ccn1
InChIInChI=1S/C24H19F3N2O4/c25-24(26,27)20-13-33-23-18(15-5-6-29-17(9-15)11-28)7-14(8-19(20)23)12-32-21-4-2-1-3-16(21)10-22(30)31/h1-9,13H,10-12,28H2,(H,30,31)
InChIKeyBRPIULCQSDFJSJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.18
Rot. Bonds7

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

2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560323) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560323
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c(C(F)(F)F)coc23)ccn1
InChIInChI=1S/C24H19F3N2O4/c25-24(26,27)20-13-33-23-18(15-5-6-29-17(9-15)11-28)7-14(8-19(20)23)12-32-21-4-2-1-3-16(21)10-22(30)31/h1-9,13H,10-12,28H2,(H,30,31)
InChIKeyBRPIULCQSDFJSJ-UHFFFAOYSA-N
XLogP5.18
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.18
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]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560323) is 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cc(-c2cc(COc3ccccc3CC(=O)O)cc3c(C(F)(F)F)coc23)ccn1.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is BRPIULCQSDFJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c25-24(26,27)20-13-33-23-18(15-5-6-29-17(9-15)11-28)7-14(8-19(20)23)12-32-21-4-2-1-3-16(21)10-22(30)31/h1-9,13H,10-12,28H2,(H,30,31).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 456.42 g/mol, XLogP of 5.18, 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]phenyl]acetic acid is sourced from PubChem (CID 139560323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).