2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde

C20H23Cl2F2NO2 — CID 10884262

About 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde

2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde (PubChem CID 10884262) has the molecular formula C20H23Cl2F2NO2 and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
• PubChem CID: 10884262
• Molecular Formula: C20H23Cl2F2NO2
• Molecular Weight: 418.31 g/mol
• Exact Mass: 417.11
• IUPAC Name: 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
• SMILES: O=CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C20H23Cl2F2NO2/c21-16-2-1-15(11-17(16)22)19(9-10-26)6-5-18(27)25(13-19)12-14-3-7-20(23,24)8-4-14/h1-2,10-11,14H,3-9,12-13H2/t19-/m1/s1
• InChIKey: ZLUTYISXTXSNPD-LJQANCHMSA-N
• XLogP: 5.27
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.31
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde?

The IUPAC name of 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde (CID 10884262) is 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde?

The canonical SMILES for 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde is O=CC[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(CC2CCC(F)(F)CC2)C1.

What is the InChIKey of 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde?

The InChIKey is ZLUTYISXTXSNPD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23Cl2F2NO2/c21-16-2-1-15(11-17(16)22)19(9-10-26)6-5-18(27)25(13-19)12-14-3-7-20(23,24)8-4-14/h1-2,10-11,14H,3-9,12-13H2/t19-/m1/s1.

What are the key properties of 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde?

2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde has a molecular weight of 418.31 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde is sourced from PubChem (CID 10884262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).