N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide

C22H19ClFN5O2 — CID 71679117

IUPACN-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cl)c(CNC(=O)c2cn(Cc3ccc4nc(C)ccc4c3)nn2)c1F
InChIInChI=1S/C22H19ClFN5O2/c1-13-3-5-15-9-14(4-7-18(15)26-13)11-29-12-19(27-28-29)22(30)25-10-16-17(23)6-8-20(31-2)21(16)24/h3-9,12H,10-11H2,1-2H3,(H,25,30)
InChIKeyDFJBJVOVYHHCOV-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.91
Rot. Bonds6

About N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide (PubChem CID 71679117) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
PubChem CID71679117
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC NameN-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cl)c(CNC(=O)c2cn(Cc3ccc4nc(C)ccc4c3)nn2)c1F
InChIInChI=1S/C22H19ClFN5O2/c1-13-3-5-15-9-14(4-7-18(15)26-13)11-29-12-19(27-28-29)22(30)25-10-16-17(23)6-8-20(31-2)21(16)24/h3-9,12H,10-11H2,1-2H3,(H,25,30)
InChIKeyDFJBJVOVYHHCOV-UHFFFAOYSA-N
XLogP3.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide 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 N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide (CID 71679117) is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide is COc1ccc(Cl)c(CNC(=O)c2cn(Cc3ccc4nc(C)ccc4c3)nn2)c1F.
What is the InChIKey of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide?
The InChIKey is DFJBJVOVYHHCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-13-3-5-15-9-14(4-7-18(15)26-13)11-29-12-19(27-28-29)22(30)25-10-16-17(23)6-8-20(31-2)21(16)24/h3-9,12H,10-11H2,1-2H3,(H,25,30).
What are the key properties of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide?
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 71679117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).