N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide

C30H28ClN3O2 — CID 149068246

About N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide (PubChem CID 149068246) has the molecular formula C30H28ClN3O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide
• PubChem CID: 149068246
• Molecular Formula: C30H28ClN3O2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide
• SMILES: C=C(C)[C@@H](NC(=O)c1cccc(-c2cccc(C#N)c2)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C30H28ClN3O2/c1-20(2)28(30(36)34-15-13-23(14-16-34)22-9-11-27(31)12-10-22)33-29(35)26-8-4-7-25(18-26)24-6-3-5-21(17-24)19-32/h3-12,17-18,23,28H,1,13-16H2,2H3,(H,33,35)/t28-/m1/s1
• InChIKey: QNGNOWSNYWHSGH-MUUNZHRXSA-N
• XLogP: 5.96
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide?

The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide (CID 149068246) is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide.

What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide?

The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide is C=C(C)[C@@H](NC(=O)c1cccc(-c2cccc(C#N)c2)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide?

The InChIKey is QNGNOWSNYWHSGH-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28ClN3O2/c1-20(2)28(30(36)34-15-13-23(14-16-34)22-9-11-27(31)12-10-22)33-29(35)26-8-4-7-25(18-26)24-6-3-5-21(17-24)19-32/h3-12,17-18,23,28H,1,13-16H2,2H3,(H,33,35)/t28-/m1/s1.

What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide?

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide has a molecular weight of 498.03 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]-3-(3-cyanophenyl)benzamide is sourced from PubChem (CID 149068246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).