3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide

C21H24BrFN2O4 — CID 14894163

IUPAC3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide
SMILESCOc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIInChI=1S/C21H24BrFN2O4/c1-28-17-10-16(22)19(26)18(20(17)29-2)21(27)24-11-15-4-3-9-25(15)12-13-5-7-14(23)8-6-13/h5-8,10,15,26H,3-4,9,11-12H2,1-2H3,(H,24,27)/t15-/m1/s1
InChIKeyJPFKUHKRYXOWGK-OAHLLOKOSA-N
MW467.34 g/mol
LogP3.71
Rot. Bonds7

About 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide

3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide (PubChem CID 14894163) has the molecular formula C21H24BrFN2O4 and a molecular weight of 467.34 g/mol. Its IUPAC name is 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide
PubChem CID14894163
Molecular FormulaC21H24BrFN2O4
Molecular Weight467.34 g/mol
Exact Mass466.09
IUPAC Name3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide
SMILESCOc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIInChI=1S/C21H24BrFN2O4/c1-28-17-10-16(22)19(26)18(20(17)29-2)21(27)24-11-15-4-3-9-25(15)12-13-5-7-14(23)8-6-13/h5-8,10,15,26H,3-4,9,11-12H2,1-2H3,(H,24,27)/t15-/m1/s1
InChIKeyJPFKUHKRYXOWGK-OAHLLOKOSA-N
XLogP3.71
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ncq-298
CID 14601425
Flb 457
CID 9907436
5-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,3-dimethoxybenzamide
CID 129497
N-(((S)-1-allylpyrrolidin-2-yl)methyl)-5-bromo-2,3-dimethoxybenzamide
CID 14665503
5-Bromo-N-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-2,3-dimethoxybenzamide
CID 14665494
Remoxipride Hydrochloride
CID 60678
5-Bromo-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-2,3-dimethoxy-benzamide
CID 10003936
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-fluoroethyl)-2-hydroxy-5,6-dimethoxybenzamide
CID 23276629
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoropropyl)-2-hydroxy-5,6-dimethoxybenzamide
CID 23276775
3-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-6-methoxybenzamide
CID 94688
3-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-hydroxy-5,6-dimethoxy-benzamide
CID 9977478
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-6-hydroxy-2,3-dimethoxy-benzamide
CID 14416355

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide?
The IUPAC name of 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide (CID 14894163) is 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide?
The canonical SMILES for 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide is COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC.
What is the InChIKey of 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide?
The InChIKey is JPFKUHKRYXOWGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24BrFN2O4/c1-28-17-10-16(22)19(26)18(20(17)29-2)21(27)24-11-15-4-3-9-25(15)12-13-5-7-14(23)8-6-13/h5-8,10,15,26H,3-4,9,11-12H2,1-2H3,(H,24,27)/t15-/m1/s1.
What are the key properties of 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide?
3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide has a molecular weight of 467.34 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-hydroxy-5,6-dimethoxybenzamide is sourced from PubChem (CID 14894163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).