2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde

C25H29Cl2NO2 — CID 58573191

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
SMILESCCC(CC)N1C(=O)[C@@](C)(CC=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO2/c1-4-21(5-2)28-23(17-9-11-19(26)12-10-17)22(18-7-6-8-20(27)15-18)16-25(3,13-14-29)24(28)30/h6-12,14-15,21-23H,4-5,13,16H2,1-3H3/t22-,23-,25+/m1/s1
InChIKeyPTZFUPROOCRWTE-OYRHQHFDSA-N
MW446.42 g/mol
LogP6.83
Rot. Bonds7

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde (PubChem CID 58573191) has the molecular formula C25H29Cl2NO2 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
PubChem CID58573191
Molecular FormulaC25H29Cl2NO2
Molecular Weight446.42 g/mol
Exact Mass445.16
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
SMILESCCC(CC)N1C(=O)[C@@](C)(CC=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO2/c1-4-21(5-2)28-23(17-9-11-19(26)12-10-17)22(18-7-6-8-20(27)15-18)16-25(3,13-14-29)24(28)30/h6-12,14-15,21-23H,4-5,13,16H2,1-3H3/t22-,23-,25+/m1/s1
InChIKeyPTZFUPROOCRWTE-OYRHQHFDSA-N
XLogP6.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58574017
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(methylamino)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573779
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 161108671
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999318
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetohydrazide
CID 67999881

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde (CID 58573191) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde is CCC(CC)N1C(=O)[C@@](C)(CC=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde?
The InChIKey is PTZFUPROOCRWTE-OYRHQHFDSA-N. The full InChI is InChI=1S/C25H29Cl2NO2/c1-4-21(5-2)28-23(17-9-11-19(26)12-10-17)22(18-7-6-8-20(27)15-18)16-25(3,13-14-29)24(28)30/h6-12,14-15,21-23H,4-5,13,16H2,1-3H3/t22-,23-,25+/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde has a molecular weight of 446.42 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde is sourced from PubChem (CID 58573191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).