4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide

C20H19BrFN3O3 — CID 25405027

IUPAC4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide
SMILESCOc1cc(OC)cc([C@H](NC(=O)c2ccc(Br)cc2F)c2nccn2C)c1
InChIInChI=1S/C20H19BrFN3O3/c1-25-7-6-23-19(25)18(12-8-14(27-2)11-15(9-12)28-3)24-20(26)16-5-4-13(21)10-17(16)22/h4-11,18H,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyFOMYNWIDEMAVLS-SFHVURJKSA-N
MW448.29 g/mol
LogP3.86
Rot. Bonds6

About 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide

4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide (PubChem CID 25405027) has the molecular formula C20H19BrFN3O3 and a molecular weight of 448.29 g/mol. Its IUPAC name is 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide
PubChem CID25405027
Molecular FormulaC20H19BrFN3O3
Molecular Weight448.29 g/mol
Exact Mass447.06
IUPAC Name4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide
SMILESCOc1cc(OC)cc([C@H](NC(=O)c2ccc(Br)cc2F)c2nccn2C)c1
InChIInChI=1S/C20H19BrFN3O3/c1-25-7-6-23-19(25)18(12-8-14(27-2)11-15(9-12)28-3)24-20(26)16-5-4-13(21)10-17(16)22/h4-11,18H,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyFOMYNWIDEMAVLS-SFHVURJKSA-N
XLogP3.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 55457676
2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55457678
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide
CID 134016479
2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylthiophene-2-carboxamide
CID 51273479
2,4-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17406821
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 51273477
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbenzamide
CID 18151112
2,4-dichloro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269170
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 47015013
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 47015011

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide?
The IUPAC name of 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide (CID 25405027) is 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide is COc1cc(OC)cc([C@H](NC(=O)c2ccc(Br)cc2F)c2nccn2C)c1.
What is the InChIKey of 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide?
The InChIKey is FOMYNWIDEMAVLS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19BrFN3O3/c1-25-7-6-23-19(25)18(12-8-14(27-2)11-15(9-12)28-3)24-20(26)16-5-4-13(21)10-17(16)22/h4-11,18H,1-3H3,(H,24,26)/t18-/m0/s1.
What are the key properties of 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide?
4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide has a molecular weight of 448.29 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-fluorobenzamide is sourced from PubChem (CID 25405027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).