4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide

C27H29BrClN3O3 — CID 17358416

About 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17358416) has the molecular formula C27H29BrClN3O3 and a molecular weight of 558.90 g/mol. Its IUPAC name is 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 17358416
• Molecular Formula: C27H29BrClN3O3
• Molecular Weight: 558.90 g/mol
• Exact Mass: 557.11
• IUPAC Name: 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
• SMILES: COc1c(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc2ccccc2c1Br
• InChI: InChI=1S/C27H29BrClN3O3/c1-17(2)14-24(33)32-12-10-31(11-13-32)23-9-8-19(16-22(23)29)30-27(34)21-15-18-6-4-5-7-20(18)25(28)26(21)35-3/h4-9,15-17H,10-14H2,1-3H3,(H,30,34)
• InChIKey: RVYHFLFXNXSWQL-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.90
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide?

The IUPAC name of 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide (CID 17358416) is 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide?

The canonical SMILES for 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc2ccccc2c1Br.

What is the InChIKey of 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide?

The InChIKey is RVYHFLFXNXSWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrClN3O3/c1-17(2)14-24(33)32-12-10-31(11-13-32)23-9-8-19(16-22(23)29)30-27(34)21-15-18-6-4-5-7-20(18)25(28)26(21)35-3/h4-9,15-17H,10-14H2,1-3H3,(H,30,34).

What are the key properties of 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide?

4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 558.90 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17358416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).