(3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide

C26H41Cl2N3O3 — CID 67189813

About (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide

(3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide (PubChem CID 67189813) has the molecular formula C26H41Cl2N3O3 and a molecular weight of 514.54 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
• PubChem CID: 67189813
• Molecular Formula: C26H41Cl2N3O3
• Molecular Weight: 514.54 g/mol
• Exact Mass: 513.25
• IUPAC Name: (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
• SMILES: CNC[C@H](CC1CCCC1)NC(=O)N1CCC[C@@H](C(OCCCOC)c2cccc(Cl)c2Cl)C1
• InChI: InChI=1S/C26H41Cl2N3O3/c1-29-17-21(16-19-8-3-4-9-19)30-26(32)31-13-6-10-20(18-31)25(34-15-7-14-33-2)22-11-5-12-23(27)24(22)28/h5,11-12,19-21,25,29H,3-4,6-10,13-18H2,1-2H3,(H,30,32)/t20-,21+,25?/m1/s1
• InChIKey: FLFWYBMQVHVYSY-GJAAFAAWSA-N
• XLogP: 5.68
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	5.68
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)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide?

The IUPAC name of (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide (CID 67189813) is (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide is CNC[C@H](CC1CCCC1)NC(=O)N1CCC[C@@H](C(OCCCOC)c2cccc(Cl)c2Cl)C1.

What is the InChIKey of (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide?

The InChIKey is FLFWYBMQVHVYSY-GJAAFAAWSA-N. The full InChI is InChI=1S/C26H41Cl2N3O3/c1-29-17-21(16-19-8-3-4-9-19)30-26(32)31-13-6-10-20(18-31)25(34-15-7-14-33-2)22-11-5-12-23(27)24(22)28/h5,11-12,19-21,25,29H,3-4,6-10,13-18H2,1-2H3,(H,30,32)/t20-,21+,25?/m1/s1.

What are the key properties of (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide?

(3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 67189813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).