[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C23H20F6N2O2 — CID 144770617

IUPAC[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESNCc1cc2cc(-c3ccc(C(=O)N4CCC(C(F)(F)F)CC4)cc3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C23H20F6N2O2/c24-22(25,26)17-5-7-31(8-6-17)21(32)14-3-1-13(2-4-14)15-9-16-10-18(12-30)33-20(16)19(11-15)23(27,28)29/h1-4,9-11,17H,5-8,12,30H2
InChIKeyUZGLWTSDOFYNIR-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.99
Rot. Bonds3

About [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 144770617) has the molecular formula C23H20F6N2O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID144770617
Molecular FormulaC23H20F6N2O2
Molecular Weight470.41 g/mol
Exact Mass470.14
IUPAC Name[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESNCc1cc2cc(-c3ccc(C(=O)N4CCC(C(F)(F)F)CC4)cc3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C23H20F6N2O2/c24-22(25,26)17-5-7-31(8-6-17)21(32)14-3-1-13(2-4-14)15-9-16-10-18(12-30)33-20(16)19(11-15)23(27,28)29/h1-4,9-11,17H,5-8,12,30H2
InChIKeyUZGLWTSDOFYNIR-UHFFFAOYSA-N
XLogP5.99
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 144770617) is [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is NCc1cc2cc(-c3ccc(C(=O)N4CCC(C(F)(F)F)CC4)cc3)cc(C(F)(F)F)c2o1.
What is the InChIKey of [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is UZGLWTSDOFYNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O2/c24-22(25,26)17-5-7-31(8-6-17)21(32)14-3-1-13(2-4-14)15-9-16-10-18(12-30)33-20(16)19(11-15)23(27,28)29/h1-4,9-11,17H,5-8,12,30H2.
What are the key properties of [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 470.41 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 144770617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).