[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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Related Compounds

[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
CID 144770591
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123622260
N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide
CID 144770744
3-(6-amino-3-pyridinyl)-N-[[5-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123525221
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone
CID 145262570
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764130
(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232
[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602285
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764350
6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162596502

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).