ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate

C31H33ClF2N2O4 — CID 135216622

About ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate

ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate (PubChem CID 135216622) has the molecular formula C31H33ClF2N2O4 and a molecular weight of 571.06 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate
• PubChem CID: 135216622
• Molecular Formula: C31H33ClF2N2O4
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.21
• IUPAC Name: ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate
• SMILES: CCOC(=O)Cc1c(Cl)nc(C=O)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c1N1CCC(C)(C)CC1
• InChI: InChI=1S/C31H33ClF2N2O4/c1-4-39-27(38)18-23-29(36-14-12-31(2,3)13-15-36)28(25(19-37)35-30(23)32)21-7-10-26(24(34)17-21)40-16-11-20-5-8-22(33)9-6-20/h5-10,17,19H,4,11-16,18H2,1-3H3
• InChIKey: NCDINJOJULVECK-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate?

The IUPAC name of ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate (CID 135216622) is ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate.

What is the SMILES notation for ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate?

The canonical SMILES for ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate is CCOC(=O)Cc1c(Cl)nc(C=O)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c1N1CCC(C)(C)CC1.

What is the InChIKey of ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate?

The InChIKey is NCDINJOJULVECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N2O4/c1-4-39-27(38)18-23-29(36-14-12-31(2,3)13-15-36)28(25(19-37)35-30(23)32)21-7-10-26(24(34)17-21)40-16-11-20-5-8-22(33)9-6-20/h5-10,17,19H,4,11-16,18H2,1-3H3.

What are the key properties of ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate?

ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate has a molecular weight of 571.06 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate is sourced from PubChem (CID 135216622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).