1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one

C21H25BrN4O2 — CID 119033850

IUPAC1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one
SMILESO=C(c1cc(Br)c[nH]1)N1CCN(C2CCCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C21H25BrN4O2/c22-17-13-18(23-14-17)20(27)25-11-9-24(10-12-25)19-7-4-8-26(21(19)28)15-16-5-2-1-3-6-16/h1-3,5-6,13-14,19,23H,4,7-12,15H2
InChIKeyNFBPCHCCSLNGCY-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.73
Rot. Bonds4

About 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one

1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one (PubChem CID 119033850) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one
PubChem CID119033850
Molecular FormulaC21H25BrN4O2
Molecular Weight445.36 g/mol
Exact Mass444.12
IUPAC Name1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one
SMILESO=C(c1cc(Br)c[nH]1)N1CCN(C2CCCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C21H25BrN4O2/c22-17-13-18(23-14-17)20(27)25-11-9-24(10-12-25)19-7-4-8-26(21(19)28)15-16-5-2-1-3-6-16/h1-3,5-6,13-14,19,23H,4,7-12,15H2
InChIKeyNFBPCHCCSLNGCY-UHFFFAOYSA-N
XLogP2.73
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one?
The IUPAC name of 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one (CID 119033850) is 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one?
The canonical SMILES for 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one is O=C(c1cc(Br)c[nH]1)N1CCN(C2CCCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one?
The InChIKey is NFBPCHCCSLNGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c22-17-13-18(23-14-17)20(27)25-11-9-24(10-12-25)19-7-4-8-26(21(19)28)15-16-5-2-1-3-6-16/h1-3,5-6,13-14,19,23H,4,7-12,15H2.
What are the key properties of 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one?
1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one has a molecular weight of 445.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one is sourced from PubChem (CID 119033850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).