ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate

C22H15ClF4N4O3 — CID 139224733

IUPACethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C22H15ClF4N4O3/c1-2-34-21(33)16-11-30(19-8-17(23)18(24)7-15(19)20(16)32)9-13-10-31(29-28-13)14-5-3-12(4-6-14)22(25,26)27/h3-8,10-11H,2,9H2,1H3
InChIKeyQHIDDQPZQNJNTR-UHFFFAOYSA-N
MW494.83 g/mol
LogP4.62
Rot. Bonds5

About ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate

ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate (PubChem CID 139224733) has the molecular formula C22H15ClF4N4O3 and a molecular weight of 494.83 g/mol. Its IUPAC name is ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate
PubChem CID139224733
Molecular FormulaC22H15ClF4N4O3
Molecular Weight494.83 g/mol
Exact Mass494.08
IUPAC Nameethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C22H15ClF4N4O3/c1-2-34-21(33)16-11-30(19-8-17(23)18(24)7-15(19)20(16)32)9-13-10-31(29-28-13)14-5-3-12(4-6-14)22(25,26)27/h3-8,10-11H,2,9H2,1H3
InChIKeyQHIDDQPZQNJNTR-UHFFFAOYSA-N
XLogP4.62
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.83
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-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 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate (CID 139224733) is ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate is CCOC(=O)c1cn(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate?
The InChIKey is QHIDDQPZQNJNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4O3/c1-2-34-21(33)16-11-30(19-8-17(23)18(24)7-15(19)20(16)32)9-13-10-31(29-28-13)14-5-3-12(4-6-14)22(25,26)27/h3-8,10-11H,2,9H2,1H3.
What are the key properties of ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate?
ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate has a molecular weight of 494.83 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 139224733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).