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

C25H27Cl2F3N4O2 — CID 87434399

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

2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde (PubChem CID 87434399) has the molecular formula C25H27Cl2F3N4O2 and a molecular weight of 543.42 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
• PubChem CID: 87434399
• Molecular Formula: C25H27Cl2F3N4O2
• Molecular Weight: 543.42 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
• SMILES: O=CCN1CCC(C(=O)N2CC(CNc3ccc(C(F)(F)F)cn3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C25H27Cl2F3N4O2/c26-21-3-1-17(11-22(21)27)20-15-34(24(36)16-5-7-33(8-6-16)9-10-35)14-18(20)12-31-23-4-2-19(13-32-23)25(28,29)30/h1-4,10-11,13,16,18,20H,5-9,12,14-15H2,(H,31,32)
• InChIKey: NNSNSPNRDQLANF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	4.97
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-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde (CID 87434399) is 2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde.

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

The canonical SMILES for 2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde is O=CCN1CCC(C(=O)N2CC(CNc3ccc(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-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde?

The InChIKey is NNSNSPNRDQLANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F3N4O2/c26-21-3-1-17(11-22(21)27)20-15-34(24(36)16-5-7-33(8-6-16)9-10-35)14-18(20)12-31-23-4-2-19(13-32-23)25(28,29)30/h1-4,10-11,13,16,18,20H,5-9,12,14-15H2,(H,31,32).

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

2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde has a molecular weight of 543.42 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 87434399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).