3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide

C₂₆H₃₂BrF₃N₄O₃ — CID 146615270

About 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide

3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide (PubChem CID 146615270) has the molecular formula C₂₆H₃₂BrF₃N₄O₃ and a molecular weight of 585.47 g/mol. Its IUPAC name is 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide
• PubChem CID: 146615270
• Molecular Formula: C₂₆H₃₂BrF₃N₄O₃
• Molecular Weight: 585.47 g/mol
• Exact Mass: 584.16
• IUPAC Name: 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C(C)Br
• InChI: InChI=1S/C26H32BrF3N4O3/c1-16(2)37-23-8-6-18(13-22(23)32-24(35)17(3)27)25(36)31-20-7-5-19(21(14-20)26(28,29)30)15-34-11-9-33(4)10-12-34/h5-8,13-14,16-17H,9-12,15H2,1-4H3,(H,31,36)(H,32,35)
• InChIKey: PSKMJMOIIYSGMV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide (CID 146615270) is 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C(C)Br.

What is the InChIKey of 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide?

The InChIKey is PSKMJMOIIYSGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrF3N4O3/c1-16(2)37-23-8-6-18(13-22(23)32-24(35)17(3)27)25(36)31-20-7-5-19(21(14-20)26(28,29)30)15-34-11-9-33(4)10-12-34/h5-8,13-14,16-17H,9-12,15H2,1-4H3,(H,31,36)(H,32,35).

What are the key properties of 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide?

3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide has a molecular weight of 585.47 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 146615270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146615270 — identifiers, structure, computed properties (public domain)

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