N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide

C17H19Br2N3O — CID 2766272

IUPACN-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C17H19Br2N3O/c18-14-10-15(21-16(14)19)17(23)20-13-6-8-22(9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13,21H,6-9,11H2,(H,20,23)
InChIKeyGFIFVSYOSVMMOA-UHFFFAOYSA-N
MW441.17 g/mol
LogP3.93
Rot. Bonds4

About N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide

N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 2766272) has the molecular formula C17H19Br2N3O and a molecular weight of 441.17 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID2766272
Molecular FormulaC17H19Br2N3O
Molecular Weight441.17 g/mol
Exact Mass438.99
IUPAC NameN-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C17H19Br2N3O/c18-14-10-15(21-16(14)19)17(23)20-13-6-8-22(9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13,21H,6-9,11H2,(H,20,23)
InChIKeyGFIFVSYOSVMMOA-UHFFFAOYSA-N
XLogP3.93
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.17
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 2766272) is N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(Br)c(Br)[nH]1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is GFIFVSYOSVMMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2N3O/c18-14-10-15(21-16(14)19)17(23)20-13-6-8-22(9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13,21H,6-9,11H2,(H,20,23).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 441.17 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2766272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).