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

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Related Compounds

tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid
CID 66723318
1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
CID 25458811
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 83662613
N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid
CID 160853121
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365144
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 42464619
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(7-methylquinolin-3-yl)methyl]triazole-4-carboxamide
CID 58081222
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(5-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
CID 58081254
methyl 1-(naphthalen-2-ylmethyl)triazole-4-carboxylate
CID 122241268
N-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 3231000
1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 175623402
1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide
CID 26326355

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).