N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide

C21H22FN3O4 — CID 47738339

IUPACN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)c(OC)c1OC
InChIInChI=1S/C21H22FN3O4/c1-13-23-9-10-25(13)17-7-5-14(11-16(17)22)12-24-21(26)15-6-8-18(27-2)20(29-4)19(15)28-3/h5-11H,12H2,1-4H3,(H,24,26)
InChIKeyIDFARRKVJMWKAD-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.28
Rot. Bonds7

About N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide

N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide (PubChem CID 47738339) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide
PubChem CID47738339
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC NameN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)c(OC)c1OC
InChIInChI=1S/C21H22FN3O4/c1-13-23-9-10-25(13)17-7-5-14(11-16(17)22)12-24-21(26)15-6-8-18(27-2)20(29-4)19(15)28-3/h5-11H,12H2,1-4H3,(H,24,26)
InChIKeyIDFARRKVJMWKAD-UHFFFAOYSA-N
XLogP3.28
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377076
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxynaphthalene-2-carboxamide
CID 60584922
4-fluoro-N-[2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 47933313
1-cyclohexyl-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide
CID 139001128
1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 47078008
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512613
3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 71885785
2-methoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43905420
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide
CID 47738765
3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
CID 120503327
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183053
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide (CID 47738339) is N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)c(OC)c1OC.
What is the InChIKey of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide?
The InChIKey is IDFARRKVJMWKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-13-23-9-10-25(13)17-7-5-14(11-16(17)22)12-24-21(26)15-6-8-18(27-2)20(29-4)19(15)28-3/h5-11H,12H2,1-4H3,(H,24,26).
What are the key properties of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide?
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide has a molecular weight of 399.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 47738339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).