2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde

C27H32ClF3N4O3 — CID 144629853

About 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde

2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde (PubChem CID 144629853) has the molecular formula C27H32ClF3N4O3 and a molecular weight of 553.03 g/mol. Its IUPAC name is 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
• PubChem CID: 144629853
• Molecular Formula: C27H32ClF3N4O3
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.21
• IUPAC Name: 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
• SMILES: CCOc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(CC)C4CC=O)cc3)C(C)C2)c(Cl)cn1
• InChI: InChI=1S/C27H32ClF3N4O3/c1-4-20-22(11-13-36)35(33-26(20)27(29,30)31)18-6-8-19(9-7-18)38-24-10-12-34(16-17(24)3)23-14-25(37-5-2)32-15-21(23)28/h6-9,13-15,17,20,22,24H,4-5,10-12,16H2,1-3H3
• InChIKey: PODHXNLAENRCBX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 67.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

The IUPAC name of 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde (CID 144629853) is 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde.

What is the SMILES notation for 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

The canonical SMILES for 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde is CCOc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(CC)C4CC=O)cc3)C(C)C2)c(Cl)cn1.

What is the InChIKey of 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

The InChIKey is PODHXNLAENRCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O3/c1-4-20-22(11-13-36)35(33-26(20)27(29,30)31)18-6-8-19(9-7-18)38-24-10-12-34(16-17(24)3)23-14-25(37-5-2)32-15-21(23)28/h6-9,13-15,17,20,22,24H,4-5,10-12,16H2,1-3H3.

What are the key properties of 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde has a molecular weight of 553.03 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(5-chloro-2-ethoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde is sourced from PubChem (CID 144629853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).