N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide

C29H33BrClN5O — CID 11497940

About N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide

N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide (PubChem CID 11497940) has the molecular formula C29H33BrClN5O and a molecular weight of 582.97 g/mol. Its IUPAC name is N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide
• PubChem CID: 11497940
• Molecular Formula: C29H33BrClN5O
• Molecular Weight: 582.97 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide
• SMILES: O=C(NCc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H33BrClN5O/c30-25-8-6-23(7-9-25)21-34-12-10-26(11-13-34)35-14-16-36(17-15-35)28-27(31)18-24(20-32-28)29(37)33-19-22-4-2-1-3-5-22/h1-9,18,20,26H,10-17,19,21H2,(H,33,37)
• InChIKey: OSUCLGNXARXSLH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.97
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide?

The IUPAC name of N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide (CID 11497940) is N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide.

What is the SMILES notation for N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide?

The canonical SMILES for N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1.

What is the InChIKey of N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide?

The InChIKey is OSUCLGNXARXSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClN5O/c30-25-8-6-23(7-9-25)21-34-12-10-26(11-13-34)35-14-16-36(17-15-35)28-27(31)18-24(20-32-28)29(37)33-19-22-4-2-1-3-5-22/h1-9,18,20,26H,10-17,19,21H2,(H,33,37).

What are the key properties of N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide?

N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide has a molecular weight of 582.97 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloropyridine-3-carboxamide is sourced from PubChem (CID 11497940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).