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

C28H31BrN4O3 — CID 68738119

IUPAC6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NC(C)CCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C28H31BrN4O3/c1-20(8-9-21-6-4-3-5-7-21)31-27(34)22-10-13-26(30-19-22)32-14-16-33(17-15-32)28(35)24-18-23(36-2)11-12-25(24)29/h3-7,10-13,18-20H,8-9,14-17H2,1-2H3,(H,31,34)
InChIKeyZLXHCSXDNZXAPH-UHFFFAOYSA-N
MW551.49 g/mol
LogP4.57
Rot. Bonds8

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

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide (PubChem CID 68738119) has the molecular formula C28H31BrN4O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
PubChem CID68738119
Molecular FormulaC28H31BrN4O3
Molecular Weight551.49 g/mol
Exact Mass550.16
IUPAC Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NC(C)CCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C28H31BrN4O3/c1-20(8-9-21-6-4-3-5-7-21)31-27(34)22-10-13-26(30-19-22)32-14-16-33(17-15-32)28(35)24-18-23(36-2)11-12-25(24)29/h3-7,10-13,18-20H,8-9,14-17H2,1-2H3,(H,31,34)
InChIKeyZLXHCSXDNZXAPH-UHFFFAOYSA-N
XLogP4.57
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 54.57
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-(4-phenylbutan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide (CID 68738119) is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NC(C)CCc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide?
The InChIKey is ZLXHCSXDNZXAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3/c1-20(8-9-21-6-4-3-5-7-21)31-27(34)22-10-13-26(30-19-22)32-14-16-33(17-15-32)28(35)24-18-23(36-2)11-12-25(24)29/h3-7,10-13,18-20H,8-9,14-17H2,1-2H3,(H,31,34).
What are the key properties of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide?
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide has a molecular weight of 551.49 g/mol, XLogP of 4.57, 8 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-(4-phenylbutan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 68738119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).