[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone

C25H23FN2O2 — CID 57403766

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4cccc(F)c4)o3)CC2)c1
InChIInChI=1S/C25H23FN2O2/c26-22-6-2-3-18(16-22)7-8-23-9-10-24(30-23)25(29)28-13-11-20(12-14-28)21-5-1-4-19(15-21)17-27/h1-6,9-10,15-16,20H,11-14,17,27H2
InChIKeyYLJFSQIUYINUEK-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.30
Rot. Bonds3

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone (PubChem CID 57403766) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone
PubChem CID57403766
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4cccc(F)c4)o3)CC2)c1
InChIInChI=1S/C25H23FN2O2/c26-22-6-2-3-18(16-22)7-8-23-9-10-24(30-23)25(29)28-13-11-20(12-14-28)21-5-1-4-19(15-21)17-27/h1-6,9-10,15-16,20H,11-14,17,27H2
InChIKeyYLJFSQIUYINUEK-UHFFFAOYSA-N
XLogP4.30
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone (CID 57403766) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone is NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4cccc(F)c4)o3)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone?
The InChIKey is YLJFSQIUYINUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c26-22-6-2-3-18(16-22)7-8-23-9-10-24(30-23)25(29)28-13-11-20(12-14-28)21-5-1-4-19(15-21)17-27/h1-6,9-10,15-16,20H,11-14,17,27H2.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone has a molecular weight of 402.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone is sourced from PubChem (CID 57403766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).