2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde

C26H28Cl2F3N3O3 — CID 87586681

About 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde

2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde (PubChem CID 87586681) has the molecular formula C26H28Cl2F3N3O3 and a molecular weight of 558.43 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
• PubChem CID: 87586681
• Molecular Formula: C26H28Cl2F3N3O3
• Molecular Weight: 558.43 g/mol
• Exact Mass: 557.15
• IUPAC Name: 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
• SMILES: O=CCN1CCC(C(=O)N2CC(CCOc3ccc(C(F)(F)F)cn3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C26H28Cl2F3N3O3/c27-22-3-1-18(13-23(22)28)21-16-34(25(36)17-5-8-33(9-6-17)10-11-35)15-19(21)7-12-37-24-4-2-20(14-32-24)26(29,30)31/h1-4,11,13-14,17,19,21H,5-10,12,15-16H2
• InChIKey: QMSAMIXLRUTXLP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
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-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde (CID 87586681) is 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde is O=CCN1CCC(C(=O)N2CC(CCOc3ccc(C(F)(F)F)cn3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde?

The InChIKey is QMSAMIXLRUTXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F3N3O3/c27-22-3-1-18(13-23(22)28)21-16-34(25(36)17-5-8-33(9-6-17)10-11-35)15-19(21)7-12-37-24-4-2-20(14-32-24)26(29,30)31/h1-4,11,13-14,17,19,21H,5-10,12,15-16H2.

What are the key properties of 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde?

2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde has a molecular weight of 558.43 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 87586681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).