(2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal

C27H48F2N4O2 — CID 166659453

About (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal

(2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal (PubChem CID 166659453) has the molecular formula C27H48F2N4O2 and a molecular weight of 498.70 g/mol. Its IUPAC name is (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal.

Molecular Properties

• Compound Name: (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal
• PubChem CID: 166659453
• Molecular Formula: C27H48F2N4O2
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.37
• IUPAC Name: (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal
• SMILES: CC(C)C[C@@H]1NCCN([C@](C=O)(CC(C)C)CN2CCC(CCN3CCC(F)(F)CC3)CC2)C1=O
• InChI: InChI=1S/C27H48F2N4O2/c1-21(2)17-24-25(35)33(16-10-30-24)26(20-34,18-22(3)4)19-32-12-6-23(7-13-32)5-11-31-14-8-27(28,29)9-15-31/h20-24,30H,5-19H2,1-4H3/t24-,26+/m0/s1
• InChIKey: JFXOGRDJTJAQJR-AZGAKELHSA-N
• XLogP: 3.65
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal?

The IUPAC name of (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal (CID 166659453) is (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal.

What is the SMILES notation for (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal?

The canonical SMILES for (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal is CC(C)C[C@@H]1NCCN([C@](C=O)(CC(C)C)CN2CCC(CCN3CCC(F)(F)CC3)CC2)C1=O.

What is the InChIKey of (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal?

The InChIKey is JFXOGRDJTJAQJR-AZGAKELHSA-N. The full InChI is InChI=1S/C27H48F2N4O2/c1-21(2)17-24-25(35)33(16-10-30-24)26(20-34,18-22(3)4)19-32-12-6-23(7-13-32)5-11-31-14-8-27(28,29)9-15-31/h20-24,30H,5-19H2,1-4H3/t24-,26+/m0/s1.

What are the key properties of (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal?

(2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal has a molecular weight of 498.70 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]methyl]-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanal is sourced from PubChem (CID 166659453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).