[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid

C27H24ClF3N2O4 — CID 57400354

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccc(Cl)cc4)o3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23ClN2O2.C2HF3O2/c26-22-7-4-18(5-8-22)6-9-23-10-11-24(30-23)25(29)28-14-12-20(13-15-28)21-3-1-2-19(16-21)17-27;3-2(4,5)1(6)7/h1-5,7-8,10-11,16,20H,12-15,17,27H2;(H,6,7)
InChIKeyOFQFGWNHZPCKOV-UHFFFAOYSA-N
MW532.95 g/mol
LogP5.44
Rot. Bonds3

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 57400354) has the molecular formula C27H24ClF3N2O4 and a molecular weight of 532.95 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID57400354
Molecular FormulaC27H24ClF3N2O4
Molecular Weight532.95 g/mol
Exact Mass532.14
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccc(Cl)cc4)o3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23ClN2O2.C2HF3O2/c26-22-7-4-18(5-8-22)6-9-23-10-11-24(30-23)25(29)28-14-12-20(13-15-28)21-3-1-2-19(16-21)17-27;3-2(4,5)1(6)7/h1-5,7-8,10-11,16,20H,12-15,17,27H2;(H,6,7)
InChIKeyOFQFGWNHZPCKOV-UHFFFAOYSA-N
XLogP5.44
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 57400354) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid is NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccc(Cl)cc4)o3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OFQFGWNHZPCKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2.C2HF3O2/c26-22-7-4-18(5-8-22)6-9-23-10-11-24(30-23)25(29)28-14-12-20(13-15-28)21-3-1-2-19(16-21)17-27;3-2(4,5)1(6)7/h1-5,7-8,10-11,16,20H,12-15,17,27H2;(H,6,7).
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 532.95 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(4-chlorophenyl)ethynyl]furan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57400354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).