(2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid

C35H45ClFN3O4 — CID 177189955

About (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid

(2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid (PubChem CID 177189955) has the molecular formula C35H45ClFN3O4 and a molecular weight of 626.21 g/mol. Its IUPAC name is (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid.

Molecular Properties

• Compound Name: (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid
• PubChem CID: 177189955
• Molecular Formula: C35H45ClFN3O4
• Molecular Weight: 626.21 g/mol
• Exact Mass: 625.31
• IUPAC Name: (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid
• SMILES: C=C(CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)N(CCOC)C(=C/C(=C\C)C(=O)O)/C(C)=C(/C)CC
• InChI: InChI=1S/C35H45ClFN3O4/c1-7-24(3)26(5)33(20-27(8-2)35(41)42)40(18-19-43-6)25(4)22-39-16-14-28(15-17-39)32-10-9-11-34(38-32)44-23-29-12-13-30(36)21-31(29)37/h8-13,20-21,28H,4,7,14-19,22-23H2,1-3,5-6H3,(H,41,42)/b26-24-,27-8+,33-20+
• InChIKey: OLPPGAIQSDJARD-SDHJYQILSA-N
• XLogP: 7.76
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.21
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid?

The IUPAC name of (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid (CID 177189955) is (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid.

What is the SMILES notation for (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid?

The canonical SMILES for (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid is C=C(CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)N(CCOC)C(=C/C(=C\C)C(=O)O)/C(C)=C(/C)CC.

What is the InChIKey of (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid?

The InChIKey is OLPPGAIQSDJARD-SDHJYQILSA-N. The full InChI is InChI=1S/C35H45ClFN3O4/c1-7-24(3)26(5)33(20-27(8-2)35(41)42)40(18-19-43-6)25(4)22-39-16-14-28(15-17-39)32-10-9-11-34(38-32)44-23-29-12-13-30(36)21-31(29)37/h8-13,20-21,28H,4,7,14-19,22-23H2,1-3,5-6H3,(H,41,42)/b26-24-,27-8+,33-20+.

What are the key properties of (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid?

(2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid has a molecular weight of 626.21 g/mol, XLogP of 7.76, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,3E,5Z)-4-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-(2-methoxyethyl)amino]-2-ethylidene-5,6-dimethylocta-3,5-dienoic acid is sourced from PubChem (CID 177189955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).