(3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide

C33H46Cl2N4O2 — CID 10531656

About (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide

(3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide (PubChem CID 10531656) has the molecular formula C33H46Cl2N4O2 and a molecular weight of 601.66 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide
• PubChem CID: 10531656
• Molecular Formula: C33H46Cl2N4O2
• Molecular Weight: 601.66 g/mol
• Exact Mass: 600.30
• IUPAC Name: (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide
• SMILES: CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C33H46Cl2N4O2/c1-38-20-16-28(24-8-12-26(34)13-9-24)30(22-38)32(40)36-18-6-4-3-5-7-19-37-33(41)31-23-39(2)21-17-29(31)25-10-14-27(35)15-11-25/h8-15,28-31H,3-7,16-23H2,1-2H3,(H,36,40)(H,37,41)/t28-,29-,30+,31+/m1/s1
• InChIKey: RNZDANXNAQIPPL-VKONIRKNSA-N
• XLogP: 5.95
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide?

The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide (CID 10531656) is (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1.

What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide?

The InChIKey is RNZDANXNAQIPPL-VKONIRKNSA-N. The full InChI is InChI=1S/C33H46Cl2N4O2/c1-38-20-16-28(24-8-12-26(34)13-9-24)30(22-38)32(40)36-18-6-4-3-5-7-19-37-33(41)31-23-39(2)21-17-29(31)25-10-14-27(35)15-11-25/h8-15,28-31H,3-7,16-23H2,1-2H3,(H,36,40)(H,37,41)/t28-,29-,30+,31+/m1/s1.

What are the key properties of (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide?

(3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 601.66 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(4-chlorophenyl)-N-[7-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]amino]heptyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 10531656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).