(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid

C35H36ClFN6O4 — CID 174196556

IUPAC(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C(C)=C/C(=O)O)cc21
InChIInChI=1S/C35H36ClFN6O4/c1-3-42-22-38-18-27(42)19-43-31-16-24(23(2)15-35(44)45)7-9-30(31)40-33(43)20-41-13-11-28(12-14-41)47-34-6-4-5-26(39-34)21-46-32-10-8-25(36)17-29(32)37/h4-10,15-18,22,28H,3,11-14,19-21H2,1-2H3,(H,44,45)/b23-15+
InChIKeyHPGIIDBQUFWVNL-HZHRSRAPSA-N
MW659.16 g/mol
LogP6.60
Rot. Bonds12

About (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid

(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid (PubChem CID 174196556) has the molecular formula C35H36ClFN6O4 and a molecular weight of 659.16 g/mol. Its IUPAC name is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid
PubChem CID174196556
Molecular FormulaC35H36ClFN6O4
Molecular Weight659.16 g/mol
Exact Mass658.25
IUPAC Name(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C(C)=C/C(=O)O)cc21
InChIInChI=1S/C35H36ClFN6O4/c1-3-42-22-38-18-27(42)19-43-31-16-24(23(2)15-35(44)45)7-9-30(31)40-33(43)20-41-13-11-28(12-14-41)47-34-6-4-5-26(39-34)21-46-32-10-8-25(36)17-29(32)37/h4-10,15-18,22,28H,3,11-14,19-21H2,1-2H3,(H,44,45)/b23-15+
InChIKeyHPGIIDBQUFWVNL-HZHRSRAPSA-N
XLogP6.60
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.16
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid (CID 174196556) is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C(C)=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid?
The InChIKey is HPGIIDBQUFWVNL-HZHRSRAPSA-N. The full InChI is InChI=1S/C35H36ClFN6O4/c1-3-42-22-38-18-27(42)19-43-31-16-24(23(2)15-35(44)45)7-9-30(31)40-33(43)20-41-13-11-28(12-14-41)47-34-6-4-5-26(39-34)21-46-32-10-8-25(36)17-29(32)37/h4-10,15-18,22,28H,3,11-14,19-21H2,1-2H3,(H,44,45)/b23-15+.
What are the key properties of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid?
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid has a molecular weight of 659.16 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 174196556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).