6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide

C26H27BrN4O3 — CID 68737226

IUPAC6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C26H27BrN4O3/c1-34-21-8-9-23(27)22(17-21)26(33)31-15-13-30(14-16-31)24-10-7-20(18-29-24)25(32)28-12-11-19-5-3-2-4-6-19/h2-10,17-18H,11-16H2,1H3,(H,28,32)
InChIKeySZSIGDQJHRSDDY-UHFFFAOYSA-N
MW523.43 g/mol
LogP3.79
Rot. Bonds7

About 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide (PubChem CID 68737226) has the molecular formula C26H27BrN4O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
PubChem CID68737226
Molecular FormulaC26H27BrN4O3
Molecular Weight523.43 g/mol
Exact Mass522.13
IUPAC Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C26H27BrN4O3/c1-34-21-8-9-23(27)22(17-21)26(33)31-15-13-30(14-16-31)24-10-7-20(18-29-24)25(32)28-12-11-19-5-3-2-4-6-19/h2-10,17-18H,11-16H2,1H3,(H,28,32)
InChIKeySZSIGDQJHRSDDY-UHFFFAOYSA-N
XLogP3.79
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide (CID 68737226) is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide?
The InChIKey is SZSIGDQJHRSDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3/c1-34-21-8-9-23(27)22(17-21)26(33)31-15-13-30(14-16-31)24-10-7-20(18-29-24)25(32)28-12-11-19-5-3-2-4-6-19/h2-10,17-18H,11-16H2,1H3,(H,28,32).
What are the key properties of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide?
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide has a molecular weight of 523.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 68737226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).