ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate

C23H19ClF3NO2 — CID 71024254

IUPACethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Cc2cc(Cl)ccc2CCc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C23H19ClF3NO2/c1-2-30-23(29)20-5-3-4-18(28-20)13-16-12-17(24)10-8-14(16)6-7-15-9-11-19(25)22(27)21(15)26/h3-5,8-12H,2,6-7,13H2,1H3
InChIKeySMERVVSARZPPRL-UHFFFAOYSA-N
MW433.86 g/mol
LogP5.70
Rot. Bonds7

About ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate

ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate (PubChem CID 71024254) has the molecular formula C23H19ClF3NO2 and a molecular weight of 433.86 g/mol. Its IUPAC name is ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate
PubChem CID71024254
Molecular FormulaC23H19ClF3NO2
Molecular Weight433.86 g/mol
Exact Mass433.11
IUPAC Nameethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(Cc2cc(Cl)ccc2CCc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C23H19ClF3NO2/c1-2-30-23(29)20-5-3-4-18(28-20)13-16-12-17(24)10-8-14(16)6-7-15-9-11-19(25)22(27)21(15)26/h3-5,8-12H,2,6-7,13H2,1H3
InChIKeySMERVVSARZPPRL-UHFFFAOYSA-N
XLogP5.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.86
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate 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 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate (CID 71024254) is ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(Cc2cc(Cl)ccc2CCc2ccc(F)c(F)c2F)n1.
What is the InChIKey of ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is SMERVVSARZPPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO2/c1-2-30-23(29)20-5-3-4-18(28-20)13-16-12-17(24)10-8-14(16)6-7-15-9-11-19(25)22(27)21(15)26/h3-5,8-12H,2,6-7,13H2,1H3.
What are the key properties of ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate?
ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 433.86 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-chloro-2-[2-(2,3,4-trifluorophenyl)ethyl]phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 71024254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).