N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide

C33H36Cl2N4O3 — CID 53318388

About N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide

N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide (PubChem CID 53318388) has the molecular formula C33H36Cl2N4O3 and a molecular weight of 607.58 g/mol. Its IUPAC name is N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide.

Molecular Properties

• Compound Name: N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide
• PubChem CID: 53318388
• Molecular Formula: C33H36Cl2N4O3
• Molecular Weight: 607.58 g/mol
• Exact Mass: 606.22
• IUPAC Name: N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide
• SMILES: CN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(c2ccccc2)(N(C)C(=O)C(N)=O)CC1
• InChI: InChI=1S/C33H36Cl2N4O3/c1-37(21-23-9-5-3-6-10-23)31(42)33(25-13-14-27(34)28(35)19-25)20-26(33)22-39-17-15-32(16-18-39,24-11-7-4-8-12-24)38(2)30(41)29(36)40/h3-14,19,26H,15-18,20-22H2,1-2H3,(H2,36,40)/t26-,33+/m0/s1
• InChIKey: JMQSWRWZRVMVJM-OOOSNSGVSA-N
• XLogP: 4.84
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide?

The IUPAC name of N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide (CID 53318388) is N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide.

What is the SMILES notation for N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide?

The canonical SMILES for N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide is CN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(c2ccccc2)(N(C)C(=O)C(N)=O)CC1.

What is the InChIKey of N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide?

The InChIKey is JMQSWRWZRVMVJM-OOOSNSGVSA-N. The full InChI is InChI=1S/C33H36Cl2N4O3/c1-37(21-23-9-5-3-6-10-23)31(42)33(25-13-14-27(34)28(35)19-25)20-26(33)22-39-17-15-32(16-18-39,24-11-7-4-8-12-24)38(2)30(41)29(36)40/h3-14,19,26H,15-18,20-22H2,1-2H3,(H2,36,40)/t26-,33+/m0/s1.

What are the key properties of N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide?

N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide has a molecular weight of 607.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[[(1R,2S)-2-[benzyl(methyl)carbamoyl]-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-N'-methyloxamide is sourced from PubChem (CID 53318388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).