ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate

C24H19ClF5NO3 — CID 87553329

IUPACethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2cc(CC(c3ccc(F)cc3Cl)C(O)C(F)(F)F)ccn2)ccc1F
InChIInChI=1S/C24H19ClF5NO3/c1-2-34-23(33)18-11-14(3-6-20(18)27)21-10-13(7-8-31-21)9-17(22(32)24(28,29)30)16-5-4-15(26)12-19(16)25/h3-8,10-12,17,22,32H,2,9H2,1H3
InChIKeyRCESXRLBJZKJHT-UHFFFAOYSA-N
MW499.86 g/mol
LogP6.11
Rot. Bonds7

About ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate

ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate (PubChem CID 87553329) has the molecular formula C24H19ClF5NO3 and a molecular weight of 499.86 g/mol. Its IUPAC name is ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate
PubChem CID87553329
Molecular FormulaC24H19ClF5NO3
Molecular Weight499.86 g/mol
Exact Mass499.10
IUPAC Nameethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2cc(CC(c3ccc(F)cc3Cl)C(O)C(F)(F)F)ccn2)ccc1F
InChIInChI=1S/C24H19ClF5NO3/c1-2-34-23(33)18-11-14(3-6-20(18)27)21-10-13(7-8-31-21)9-17(22(32)24(28,29)30)16-5-4-15(26)12-19(16)25/h3-8,10-12,17,22,32H,2,9H2,1H3
InChIKeyRCESXRLBJZKJHT-UHFFFAOYSA-N
XLogP6.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.86
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate 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 ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate?
The IUPAC name of ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate (CID 87553329) is ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate is CCOC(=O)c1cc(-c2cc(CC(c3ccc(F)cc3Cl)C(O)C(F)(F)F)ccn2)ccc1F.
What is the InChIKey of ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate?
The InChIKey is RCESXRLBJZKJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF5NO3/c1-2-34-23(33)18-11-14(3-6-20(18)27)21-10-13(7-8-31-21)9-17(22(32)24(28,29)30)16-5-4-15(26)12-19(16)25/h3-8,10-12,17,22,32H,2,9H2,1H3.
What are the key properties of ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate?
ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate has a molecular weight of 499.86 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 87553329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).