5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one

C24H28F3NO4S — CID 123812153

IUPAC5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one
SMILESCc1cccc(S(=O)(=O)C2CC(CCCCC(=O)c3ccc(OCCC(F)(F)F)nc3)C2)c1
InChIInChI=1S/C24H28F3NO4S/c1-17-5-4-7-20(13-17)33(30,31)21-14-18(15-21)6-2-3-8-22(29)19-9-10-23(28-16-19)32-12-11-24(25,26)27/h4-5,7,9-10,13,16,18,21H,2-3,6,8,11-12,14-15H2,1H3
InChIKeyFRBAAVWBNJTIMR-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.72
Rot. Bonds11

About 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one

5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one (PubChem CID 123812153) has the molecular formula C24H28F3NO4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one
PubChem CID123812153
Molecular FormulaC24H28F3NO4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one
SMILESCc1cccc(S(=O)(=O)C2CC(CCCCC(=O)c3ccc(OCCC(F)(F)F)nc3)C2)c1
InChIInChI=1S/C24H28F3NO4S/c1-17-5-4-7-20(13-17)33(30,31)21-14-18(15-21)6-2-3-8-22(29)19-9-10-23(28-16-19)32-12-11-24(25,26)27/h4-5,7,9-10,13,16,18,21H,2-3,6,8,11-12,14-15H2,1H3
InChIKeyFRBAAVWBNJTIMR-UHFFFAOYSA-N
XLogP5.72
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one?
The IUPAC name of 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one (CID 123812153) is 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one.
What is the SMILES notation for 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one?
The canonical SMILES for 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one is Cc1cccc(S(=O)(=O)C2CC(CCCCC(=O)c3ccc(OCCC(F)(F)F)nc3)C2)c1.
What is the InChIKey of 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one?
The InChIKey is FRBAAVWBNJTIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO4S/c1-17-5-4-7-20(13-17)33(30,31)21-14-18(15-21)6-2-3-8-22(29)19-9-10-23(28-16-19)32-12-11-24(25,26)27/h4-5,7,9-10,13,16,18,21H,2-3,6,8,11-12,14-15H2,1H3.
What are the key properties of 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one?
5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one has a molecular weight of 483.55 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methylphenyl)sulfonylcyclobutyl]-1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pentan-1-one is sourced from PubChem (CID 123812153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).