3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide

C22H23BrFN3O3 — CID 55453549

IUPAC3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)NC(c2cccc(F)c2)c2nccn2C)cc1OC
InChIInChI=1S/C22H23BrFN3O3/c1-4-10-30-20-17(23)12-15(13-18(20)29-3)22(28)26-19(21-25-8-9-27(21)2)14-6-5-7-16(24)11-14/h5-9,11-13,19H,4,10H2,1-3H3,(H,26,28)
InChIKeyBBGSDNFYHSPTQX-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.64
Rot. Bonds8

About 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide

3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide (PubChem CID 55453549) has the molecular formula C22H23BrFN3O3 and a molecular weight of 476.35 g/mol. Its IUPAC name is 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide
PubChem CID55453549
Molecular FormulaC22H23BrFN3O3
Molecular Weight476.35 g/mol
Exact Mass475.09
IUPAC Name3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)NC(c2cccc(F)c2)c2nccn2C)cc1OC
InChIInChI=1S/C22H23BrFN3O3/c1-4-10-30-20-17(23)12-15(13-18(20)29-3)22(28)26-19(21-25-8-9-27(21)2)14-6-5-7-16(24)11-14/h5-9,11-13,19H,4,10H2,1-3H3,(H,26,28)
InChIKeyBBGSDNFYHSPTQX-UHFFFAOYSA-N
XLogP4.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 25341523
3-chloro-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide
CID 27034939
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 46516165
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 47014692
3-fluoro-N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 40939583
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
2-(2,4-dimethoxyphenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 46528435
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 46698449
3-(ethylsulfamoyl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 37281759
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 46528259
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 31502802

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide (CID 55453549) is 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide is CCCOc1c(Br)cc(C(=O)NC(c2cccc(F)c2)c2nccn2C)cc1OC.
What is the InChIKey of 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide?
The InChIKey is BBGSDNFYHSPTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O3/c1-4-10-30-20-17(23)12-15(13-18(20)29-3)22(28)26-19(21-25-8-9-27(21)2)14-6-5-7-16(24)11-14/h5-9,11-13,19H,4,10H2,1-3H3,(H,26,28).
What are the key properties of 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide?
3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide has a molecular weight of 476.35 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-4-propoxybenzamide is sourced from PubChem (CID 55453549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).