(2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal

C32H39ClFN3O3 — CID 177189947

About (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal

(2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal (PubChem CID 177189947) has the molecular formula C32H39ClFN3O3 and a molecular weight of 568.13 g/mol. Its IUPAC name is (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal.

Molecular Properties

• Compound Name: (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal
• PubChem CID: 177189947
• Molecular Formula: C32H39ClFN3O3
• Molecular Weight: 568.13 g/mol
• Exact Mass: 567.27
• IUPAC Name: (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal
• SMILES: C=C/C(C)=C(\C=C(/C)C=O)N(CCN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)CC1CCO1
• InChI: InChI=1S/C32H39ClFN3O3/c1-4-24(3)31(18-23(2)21-38)37(20-28-12-17-39-28)16-15-36-13-10-25(11-14-36)30-6-5-7-32(35-30)40-22-26-8-9-27(33)19-29(26)34/h4-9,18-19,21,25,28H,1,10-17,20,22H2,2-3H3/b23-18+,31-24+
• InChIKey: VVNUEXUMOZBDLG-VQDNCRTPSA-N
• XLogP: 6.33
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal?

The IUPAC name of (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal (CID 177189947) is (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal.

What is the SMILES notation for (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal?

The canonical SMILES for (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal is C=C/C(C)=C(\C=C(/C)C=O)N(CCN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)CC1CCO1.

What is the InChIKey of (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal?

The InChIKey is VVNUEXUMOZBDLG-VQDNCRTPSA-N. The full InChI is InChI=1S/C32H39ClFN3O3/c1-4-24(3)31(18-23(2)21-38)37(20-28-12-17-39-28)16-15-36-13-10-25(11-14-36)30-6-5-7-32(35-30)40-22-26-8-9-27(33)19-29(26)34/h4-9,18-19,21,25,28H,1,10-17,20,22H2,2-3H3/b23-18+,31-24+.

What are the key properties of (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal?

(2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal has a molecular weight of 568.13 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(oxetan-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal is sourced from PubChem (CID 177189947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).