[(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid

C29H46FN3O4 — CID 68704653

About [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid

[(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid (PubChem CID 68704653) has the molecular formula C29H46FN3O4 and a molecular weight of 519.70 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
• PubChem CID: 68704653
• Molecular Formula: C29H46FN3O4
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.35
• IUPAC Name: [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
• SMILES: COCCCCC(F)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C(=O)O)C1
• InChI: InChI=1S/C29H46FN3O4/c1-32(28(35)36)22-26(20-23-12-5-3-6-13-23)31-27(34)33-18-11-16-25(21-33)29(30,17-9-10-19-37-2)24-14-7-4-8-15-24/h4,7-8,14-15,23,25-26H,3,5-6,9-13,16-22H2,1-2H3,(H,31,34)(H,35,36)/t25-,26+,29?/m1/s1
• InChIKey: YNNGVGILHJHKQP-SSDKUHEVSA-N
• XLogP: 6.04
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid?

The IUPAC name of [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid (CID 68704653) is [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid?

The canonical SMILES for [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid is COCCCCC(F)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C(=O)O)C1.

What is the InChIKey of [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid?

The InChIKey is YNNGVGILHJHKQP-SSDKUHEVSA-N. The full InChI is InChI=1S/C29H46FN3O4/c1-32(28(35)36)22-26(20-23-12-5-3-6-13-23)31-27(34)33-18-11-16-25(21-33)29(30,17-9-10-19-37-2)24-14-7-4-8-15-24/h4,7-8,14-15,23,25-26H,3,5-6,9-13,16-22H2,1-2H3,(H,31,34)(H,35,36)/t25-,26+,29?/m1/s1.

What are the key properties of [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid?

[(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid has a molecular weight of 519.70 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid is sourced from PubChem (CID 68704653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).