(E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid

C27H30ClFN4O4 — CID 168817322

About (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid

(E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid (PubChem CID 168817322) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid
• PubChem CID: 168817322
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid
• SMILES: COCCn1c(/C=C/C(=O)O)cnc1CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
• InChI: InChI=1S/C27H30ClFN4O4/c1-36-14-13-33-22(7-8-27(34)35)16-30-25(33)17-32-11-9-19(10-12-32)24-3-2-4-26(31-24)37-18-20-5-6-21(28)15-23(20)29/h2-8,15-16,19H,9-14,17-18H2,1H3,(H,34,35)/b8-7+
• InChIKey: UJBMMPVRDGDWLI-BQYQJAHWSA-N
• XLogP: 4.77
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid (CID 168817322) is (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid is COCCn1c(/C=C/C(=O)O)cnc1CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.

What is the InChIKey of (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid?

The InChIKey is UJBMMPVRDGDWLI-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-36-14-13-33-22(7-8-27(34)35)16-30-25(33)17-32-11-9-19(10-12-32)24-3-2-4-26(31-24)37-18-20-5-6-21(28)15-23(20)29/h2-8,15-16,19H,9-14,17-18H2,1H3,(H,34,35)/b8-7+.

What are the key properties of (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid?

(E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid has a molecular weight of 529.01 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 168817322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).