(3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one

C31H39Cl2N3O2 — CID 58573788

About (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 58573788) has the molecular formula C31H39Cl2N3O2 and a molecular weight of 556.58 g/mol. Its IUPAC name is (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 58573788
• Molecular Formula: C31H39Cl2N3O2
• Molecular Weight: 556.58 g/mol
• Exact Mass: 555.24
• IUPAC Name: (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CN2CCN(C(C)=O)CC2)C1=O
• InChI: InChI=1S/C31H39Cl2N3O2/c1-5-14-31(4)20-28(24-8-7-9-26(33)19-24)29(23-10-12-25(32)13-11-23)36(30(31)38)27(6-2)21-34-15-17-35(18-16-34)22(3)37/h5,7-13,19,27-29H,1,6,14-18,20-21H2,2-4H3/t27-,28+,29+,31-/m0/s1
• InChIKey: GWFBDSGZAOXMPQ-MLSIGSLTSA-N
• XLogP: 6.58
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one (CID 58573788) is (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CN2CCN(C(C)=O)CC2)C1=O.

What is the InChIKey of (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is GWFBDSGZAOXMPQ-MLSIGSLTSA-N. The full InChI is InChI=1S/C31H39Cl2N3O2/c1-5-14-31(4)20-28(24-8-7-9-26(33)19-24)29(23-10-12-25(32)13-11-23)36(30(31)38)27(6-2)21-34-15-17-35(18-16-34)22(3)37/h5,7-13,19,27-29H,1,6,14-18,20-21H2,2-4H3/t27-,28+,29+,31-/m0/s1.

What are the key properties of (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one?

(3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 556.58 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).