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

C26H25FN2O5S — CID 141125611

IUPAC[4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC(c2cccc(CN)c2)CCN1C(=O)c1ccc(C#Cc2ccccc2F)o1
InChIInChI=1S/C26H25FN2O5S/c1-35(31,32)34-25-16-21(20-7-4-5-18(15-20)17-28)13-14-29(25)26(30)24-12-11-22(33-24)10-9-19-6-2-3-8-23(19)27/h2-8,11-12,15,21,25H,13-14,16-17,28H2,1H3
InChIKeyFTEOXTLSLAENTG-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.60
Rot. Bonds5

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

[4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate (PubChem CID 141125611) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate
PubChem CID141125611
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name[4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC(c2cccc(CN)c2)CCN1C(=O)c1ccc(C#Cc2ccccc2F)o1
InChIInChI=1S/C26H25FN2O5S/c1-35(31,32)34-25-16-21(20-7-4-5-18(15-20)17-28)13-14-29(25)26(30)24-12-11-22(33-24)10-9-19-6-2-3-8-23(19)27/h2-8,11-12,15,21,25H,13-14,16-17,28H2,1H3
InChIKeyFTEOXTLSLAENTG-UHFFFAOYSA-N
XLogP3.60
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate?
The IUPAC name of [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate (CID 141125611) is [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate is CS(=O)(=O)OC1CC(c2cccc(CN)c2)CCN1C(=O)c1ccc(C#Cc2ccccc2F)o1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate?
The InChIKey is FTEOXTLSLAENTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-35(31,32)34-25-16-21(20-7-4-5-18(15-20)17-28)13-14-29(25)26(30)24-12-11-22(33-24)10-9-19-6-2-3-8-23(19)27/h2-8,11-12,15,21,25H,13-14,16-17,28H2,1H3.
What are the key properties of [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate?
[4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate has a molecular weight of 496.56 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]-1-[5-[2-(2-fluorophenyl)ethynyl]furan-2-carbonyl]piperidin-2-yl] methanesulfonate is sourced from PubChem (CID 141125611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).