(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]prop-2-enoic acid

C34H34ClFN6O4 — CID 170938246

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]prop-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C=C/C(=O)O)cc21
InChIInChI=1S/C34H34ClFN6O4/c1-2-41-22-37-18-26(41)19-42-30-16-23(7-11-34(43)44)6-9-29(30)39-32(42)20-40-14-12-27(13-15-40)46-33-5-3-4-25(38-33)21-45-31-10-8-24(35)17-28(31)36/h3-11,16-18,22,27H,2,12-15,19-21H2,1H3,(H,43,44)/b11-7+
InChIKeyLYWMVKKFMOWOAK-YRNVUSSQSA-N
MW645.14 g/mol
LogP6.21
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]prop-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]prop-2-enoic acid (PubChem CID 170938246) has the molecular formula C34H34ClFN6O4 and a molecular weight of 645.14 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]prop-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]prop-2-enoic acid
PubChem CID170938246
Molecular FormulaC34H34ClFN6O4
Molecular Weight645.14 g/mol
Exact Mass644.23
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]prop-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C=C/C(=O)O)cc21
InChIInChI=1S/C34H34ClFN6O4/c1-2-41-22-37-18-26(41)19-42-30-16-23(7-11-34(43)44)6-9-29(30)39-32(42)20-40-14-12-27(13-15-40)46-33-5-3-4-25(38-33)21-45-31-10-8-24(35)17-28(31)36/h3-11,16-18,22,27H,2,12-15,19-21H2,1H3,(H,43,44)/b11-7+
InChIKeyLYWMVKKFMOWOAK-YRNVUSSQSA-N
XLogP6.21
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.14
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]prop-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]prop-2-enoic acid (CID 170938246) 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]prop-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]prop-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]prop-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/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]prop-2-enoic acid?
The InChIKey is LYWMVKKFMOWOAK-YRNVUSSQSA-N. The full InChI is InChI=1S/C34H34ClFN6O4/c1-2-41-22-37-18-26(41)19-42-30-16-23(7-11-34(43)44)6-9-29(30)39-32(42)20-40-14-12-27(13-15-40)46-33-5-3-4-25(38-33)21-45-31-10-8-24(35)17-28(31)36/h3-11,16-18,22,27H,2,12-15,19-21H2,1H3,(H,43,44)/b11-7+.
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]prop-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]prop-2-enoic acid has a molecular weight of 645.14 g/mol, XLogP of 6.21, 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]prop-2-enoic acid is sourced from PubChem (CID 170938246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).