4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide

C21H18FN5O2 — CID 53249074

IUPAC4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide
SMILESCOc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(F)cc4)nn3)c2c1
InChIInChI=1S/C21H18FN5O2/c1-13-9-20(18-10-17(29-2)7-8-19(18)24-13)27-12-16(25-26-27)11-23-21(28)14-3-5-15(22)6-4-14/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyNUPDDDXYJPEXSP-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.20
Rot. Bonds5

About 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide

4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide (PubChem CID 53249074) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide
PubChem CID53249074
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide
SMILESCOc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(F)cc4)nn3)c2c1
InChIInChI=1S/C21H18FN5O2/c1-13-9-20(18-10-17(29-2)7-8-19(18)24-13)27-12-16(25-26-27)11-23-21(28)14-3-5-15(22)6-4-14/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyNUPDDDXYJPEXSP-UHFFFAOYSA-N
XLogP3.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide 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 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide (CID 53249074) is 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide is COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(F)cc4)nn3)c2c1.
What is the InChIKey of 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide?
The InChIKey is NUPDDDXYJPEXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-13-9-20(18-10-17(29-2)7-8-19(18)24-13)27-12-16(25-26-27)11-23-21(28)14-3-5-15(22)6-4-14/h3-10,12H,11H2,1-2H3,(H,23,28).
What are the key properties of 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide?
4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide has a molecular weight of 391.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 53249074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).