(E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid

C35H35ClFN5O4 — CID 170938391

About (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 170938391) has the molecular formula C35H35ClFN5O4 and a molecular weight of 644.15 g/mol. Its IUPAC name is (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid
• PubChem CID: 170938391
• Molecular Formula: C35H35ClFN5O4
• Molecular Weight: 644.15 g/mol
• Exact Mass: 643.24
• IUPAC Name: (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)c3)CC2)nc2ccc(/C=C/C(=O)O)cc21
• InChI: InChI=1S/C35H35ClFN5O4/c1-2-41-23-38-19-27(41)20-42-32-17-24(7-11-35(43)44)6-9-31(32)39-34(42)21-40-14-12-28(13-15-40)46-29-5-3-4-25(16-29)22-45-33-10-8-26(36)18-30(33)37/h3-11,16-19,23,28H,2,12-15,20-22H2,1H3,(H,43,44)/b11-7+
• InChIKey: FWERYNKJVZAQAB-YRNVUSSQSA-N
• XLogP: 6.81
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.15
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid (CID 170938391) is (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)c3)CC2)nc2ccc(/C=C/C(=O)O)cc21.

What is the InChIKey of (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid?

The InChIKey is FWERYNKJVZAQAB-YRNVUSSQSA-N. The full InChI is InChI=1S/C35H35ClFN5O4/c1-2-41-23-38-19-27(41)20-42-32-17-24(7-11-35(43)44)6-9-31(32)39-34(42)21-40-14-12-28(13-15-40)46-29-5-3-4-25(16-29)22-45-33-10-8-26(36)18-30(33)37/h3-11,16-19,23,28H,2,12-15,20-22H2,1H3,(H,43,44)/b11-7+.

What are the key properties of (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid?

(E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 644.15 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 170938391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).