cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine

C28H29F4NO6S — CID 144863744

IUPACcyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine
SMILESCc1cccc(OCc2cc(-c3cnc(OCCCS(C)(=O)=O)cc3C(F)(F)F)ccc2F)c1.O=C(O)C1CC1
InChIInChI=1S/C24H23F4NO4S.C4H6O2/c1-16-5-3-6-19(11-16)33-15-18-12-17(7-8-22(18)25)20-14-29-23(13-21(20)24(26,27)28)32-9-4-10-34(2,30)31;5-4(6)3-1-2-3/h3,5-8,11-14H,4,9-10,15H2,1-2H3;3H,1-2H2,(H,5,6)
InChIKeyNTIKXZNCUZIXCX-UHFFFAOYSA-N
MW583.60 g/mol
LogP6.09
Rot. Bonds10

About cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine

cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine (PubChem CID 144863744) has the molecular formula C28H29F4NO6S and a molecular weight of 583.60 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namecyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine
PubChem CID144863744
Molecular FormulaC28H29F4NO6S
Molecular Weight583.60 g/mol
Exact Mass583.17
IUPAC Namecyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine
SMILESCc1cccc(OCc2cc(-c3cnc(OCCCS(C)(=O)=O)cc3C(F)(F)F)ccc2F)c1.O=C(O)C1CC1
InChIInChI=1S/C24H23F4NO4S.C4H6O2/c1-16-5-3-6-19(11-16)33-15-18-12-17(7-8-22(18)25)20-14-29-23(13-21(20)24(26,27)28)32-9-4-10-34(2,30)31;5-4(6)3-1-2-3/h3,5-8,11-14H,4,9-10,15H2,1-2H3;3H,1-2H2,(H,5,6)
InChIKeyNTIKXZNCUZIXCX-UHFFFAOYSA-N
XLogP6.09
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine 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 cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine?
The IUPAC name of cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine (CID 144863744) is cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine?
The canonical SMILES for cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine is Cc1cccc(OCc2cc(-c3cnc(OCCCS(C)(=O)=O)cc3C(F)(F)F)ccc2F)c1.O=C(O)C1CC1.
What is the InChIKey of cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine?
The InChIKey is NTIKXZNCUZIXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO4S.C4H6O2/c1-16-5-3-6-19(11-16)33-15-18-12-17(7-8-22(18)25)20-14-29-23(13-21(20)24(26,27)28)32-9-4-10-34(2,30)31;5-4(6)3-1-2-3/h3,5-8,11-14H,4,9-10,15H2,1-2H3;3H,1-2H2,(H,5,6).
What are the key properties of cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine?
cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine has a molecular weight of 583.60 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 144863744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).