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

C21H24BrFN2O3 — CID 14880710

IUPAC5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
SMILESCOc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIInChI=1S/C21H24BrFN2O3/c1-27-19-11-15(22)10-18(20(19)28-2)21(26)24-12-17-4-3-9-25(17)13-14-5-7-16(23)8-6-14/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyOHMIBGFTDCPQGJ-KRWDZBQOSA-N
MW451.34 g/mol
LogP4.00
Rot. Bonds7

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

5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide (PubChem CID 14880710) has the molecular formula C21H24BrFN2O3 and a molecular weight of 451.34 g/mol. Its IUPAC name is 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
PubChem CID14880710
Molecular FormulaC21H24BrFN2O3
Molecular Weight451.34 g/mol
Exact Mass450.10
IUPAC Name5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
SMILESCOc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIInChI=1S/C21H24BrFN2O3/c1-27-19-11-15(22)10-18(20(19)28-2)21(26)24-12-17-4-3-9-25(17)13-14-5-7-16(23)8-6-14/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyOHMIBGFTDCPQGJ-KRWDZBQOSA-N
XLogP4.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide?
The IUPAC name of 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide (CID 14880710) is 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide?
The canonical SMILES for 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide is COc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2Cc2ccc(F)cc2)c1OC.
What is the InChIKey of 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide?
The InChIKey is OHMIBGFTDCPQGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24BrFN2O3/c1-27-19-11-15(22)10-18(20(19)28-2)21(26)24-12-17-4-3-9-25(17)13-14-5-7-16(23)8-6-14/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide?
5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide has a molecular weight of 451.34 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 14880710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).