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

C21H24BrFN2O3 — CID 10003936

IUPAC5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide
SMILESCOc1cc(Br)cc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C21H24BrFN2O3/c1-27-19-12-15(22)11-18(20(19)28-2)21(26)24-17-7-9-25(10-8-17)13-14-3-5-16(23)6-4-14/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,24,26)
InChIKeyZDZVACBBQOTFIS-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.00
Rot. Bonds6

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

5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide (PubChem CID 10003936) has the molecular formula C21H24BrFN2O3 and a molecular weight of 451.34 g/mol. Its IUPAC name is 5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide
PubChem CID10003936
Molecular FormulaC21H24BrFN2O3
Molecular Weight451.34 g/mol
Exact Mass450.10
IUPAC Name5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide
SMILESCOc1cc(Br)cc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C21H24BrFN2O3/c1-27-19-12-15(22)11-18(20(19)28-2)21(26)24-17-7-9-25(10-8-17)13-14-3-5-16(23)6-4-14/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,24,26)
InChIKeyZDZVACBBQOTFIS-UHFFFAOYSA-N
XLogP4.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide?
The IUPAC name of 5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide (CID 10003936) is 5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for 5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide is COc1cc(Br)cc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC.
What is the InChIKey of 5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide?
The InChIKey is ZDZVACBBQOTFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O3/c1-27-19-12-15(22)11-18(20(19)28-2)21(26)24-17-7-9-25(10-8-17)13-14-3-5-16(23)6-4-14/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,24,26).
What are the key properties of 5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide?
5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide has a molecular weight of 451.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 10003936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).