(2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(1,3-oxazol-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal

C32H36ClFN4O3 — CID 177190117

About (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(1,3-oxazol-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-(1,3-oxazol-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal (PubChem CID 177190117) has the molecular formula C32H36ClFN4O3 and a molecular weight of 579.12 g/mol. Its IUPAC name is (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(1,3-oxazol-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-(1,3-oxazol-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal
• PubChem CID: 177190117
• Molecular Formula: C32H36ClFN4O3
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.25
• IUPAC Name: (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(1,3-oxazol-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)Cc1ncco1
• InChI: InChI=1S/C32H36ClFN4O3/c1-4-24(3)30(18-23(2)21-39)38(20-32-35-12-17-40-32)16-15-37-13-10-25(11-14-37)29-6-5-7-31(36-29)41-22-26-8-9-27(33)19-28(26)34/h4-9,12,17-19,21,25H,1,10-11,13-16,20,22H2,2-3H3/b23-18+,30-24+
• InChIKey: AYNGNJJROIRAQG-UFGWGVCKSA-N
• XLogP: 6.73
• TPSA: 71.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,3-oxazol-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-(1,3-oxazol-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal (CID 177190117) is (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(1,3-oxazol-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-(1,3-oxazol-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-(1,3-oxazol-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)Cc1ncco1.

What is the InChIKey of (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(1,3-oxazol-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal?

The InChIKey is AYNGNJJROIRAQG-UFGWGVCKSA-N. The full InChI is InChI=1S/C32H36ClFN4O3/c1-4-24(3)30(18-23(2)21-39)38(20-32-35-12-17-40-32)16-15-37-13-10-25(11-14-37)29-6-5-7-31(36-29)41-22-26-8-9-27(33)19-28(26)34/h4-9,12,17-19,21,25H,1,10-11,13-16,20,22H2,2-3H3/b23-18+,30-24+.

What are the key properties of (2E,4E)-4-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-(1,3-oxazol-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-(1,3-oxazol-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal has a molecular weight of 579.12 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,3-oxazol-2-ylmethyl)amino]-2,5-dimethylhepta-2,4,6-trienal is sourced from PubChem (CID 177190117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).