2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde

C26H29Cl2F4N3O2 — CID 87389569

About 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde

2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde (PubChem CID 87389569) has the molecular formula C26H29Cl2F4N3O2 and a molecular weight of 562.44 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde
• PubChem CID: 87389569
• Molecular Formula: C26H29Cl2F4N3O2
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.16
• IUPAC Name: 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(C=O)N2CCC(O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H29Cl2F4N3O2/c1-33(12-16-2-4-20(23(29)10-16)26(30,31)32)24-14-35(25(15-36)34-8-6-18(37)7-9-34)13-19(24)17-3-5-21(27)22(28)11-17/h2-5,10-11,15,18-19,24-25,37H,6-9,12-14H2,1H3/t19-,24-,25?/m1/s1
• InChIKey: LLQLPYSGUJSJIP-MBXNTFAVSA-N
• XLogP: 5.03
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	5.03
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 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde?

The IUPAC name of 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde (CID 87389569) is 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde.

What is the SMILES notation for 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde?

The canonical SMILES for 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(C=O)N2CCC(O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde?

The InChIKey is LLQLPYSGUJSJIP-MBXNTFAVSA-N. The full InChI is InChI=1S/C26H29Cl2F4N3O2/c1-33(12-16-2-4-20(23(29)10-16)26(30,31)32)24-14-35(25(15-36)34-8-6-18(37)7-9-34)13-19(24)17-3-5-21(27)22(28)11-17/h2-5,10-11,15,18-19,24-25,37H,6-9,12-14H2,1H3/t19-,24-,25?/m1/s1.

What are the key properties of 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde?

2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde has a molecular weight of 562.44 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetaldehyde is sourced from PubChem (CID 87389569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).