2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate

C33H39BrClFN2O4 — CID 159073817

About 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate

2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate (PubChem CID 159073817) has the molecular formula C33H39BrClFN2O4 and a molecular weight of 662.04 g/mol. Its IUPAC name is 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate
• PubChem CID: 159073817
• Molecular Formula: C33H39BrClFN2O4
• Molecular Weight: 662.04 g/mol
• Exact Mass: 660.18
• IUPAC Name: 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate
• SMILES: COC(=O)C(CCCN1CCN(c2cccc(Cl)c2)CC1)(c1ccc(F)cc1)C(C)C.O=C(O)Cc1ccc(Br)cc1
• InChI: InChI=1S/C25H32ClFN2O2.C8H7BrO2/c1-19(2)25(24(30)31-3,20-8-10-22(27)11-9-20)12-5-13-28-14-16-29(17-15-28)23-7-4-6-21(26)18-23;9-7-3-1-6(2-4-7)5-8(10)11/h4,6-11,18-19H,5,12-17H2,1-3H3;1-4H,5H2,(H,10,11)
• InChIKey: JZZNQTWMOBWHLH-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.04
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate?

The IUPAC name of 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate (CID 159073817) is 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate.

What is the SMILES notation for 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate?

The canonical SMILES for 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate is COC(=O)C(CCCN1CCN(c2cccc(Cl)c2)CC1)(c1ccc(F)cc1)C(C)C.O=C(O)Cc1ccc(Br)cc1.

What is the InChIKey of 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate?

The InChIKey is JZZNQTWMOBWHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN2O2.C8H7BrO2/c1-19(2)25(24(30)31-3,20-8-10-22(27)11-9-20)12-5-13-28-14-16-29(17-15-28)23-7-4-6-21(26)18-23;9-7-3-1-6(2-4-7)5-8(10)11/h4,6-11,18-19H,5,12-17H2,1-3H3;1-4H,5H2,(H,10,11).

What are the key properties of 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate?

2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate has a molecular weight of 662.04 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)acetic acid;methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)-2-propan-2-ylpentanoate is sourced from PubChem (CID 159073817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).