(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid

C37H38F3N5O4 — CID 174196698

IUPAC(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C)cc4F)c3)CC2)nc2c(F)cc(/C(C)=C/C(=O)O)cc21
InChIInChI=1S/C37H38F3N5O4/c1-4-44-22-41-18-27(44)19-45-33-17-25(24(3)14-36(46)47)16-32(40)37(33)42-35(45)20-43-11-9-28(10-12-43)49-29-6-7-30(38)26(15-29)21-48-34-8-5-23(2)13-31(34)39/h5-8,13-18,22,28H,4,9-12,19-21H2,1-3H3,(H,46,47)/b24-14+
InChIKeyQBSFKKXDJKHJGQ-ZVHZXABRSA-N
MW673.74 g/mol
LogP7.14
Rot. Bonds12

About (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid

(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid (PubChem CID 174196698) has the molecular formula C37H38F3N5O4 and a molecular weight of 673.74 g/mol. Its IUPAC name is (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid
PubChem CID174196698
Molecular FormulaC37H38F3N5O4
Molecular Weight673.74 g/mol
Exact Mass673.29
IUPAC Name(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C)cc4F)c3)CC2)nc2c(F)cc(/C(C)=C/C(=O)O)cc21
InChIInChI=1S/C37H38F3N5O4/c1-4-44-22-41-18-27(44)19-45-33-17-25(24(3)14-36(46)47)16-32(40)37(33)42-35(45)20-43-11-9-28(10-12-43)49-29-6-7-30(38)26(15-29)21-48-34-8-5-23(2)13-31(34)39/h5-8,13-18,22,28H,4,9-12,19-21H2,1-3H3,(H,46,47)/b24-14+
InChIKeyQBSFKKXDJKHJGQ-ZVHZXABRSA-N
XLogP7.14
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid (CID 174196698) is (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C)cc4F)c3)CC2)nc2c(F)cc(/C(C)=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?
The InChIKey is QBSFKKXDJKHJGQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C37H38F3N5O4/c1-4-44-22-41-18-27(44)19-45-33-17-25(24(3)14-36(46)47)16-32(40)37(33)42-35(45)20-43-11-9-28(10-12-43)49-29-6-7-30(38)26(15-29)21-48-34-8-5-23(2)13-31(34)39/h5-8,13-18,22,28H,4,9-12,19-21H2,1-3H3,(H,46,47)/b24-14+.
What are the key properties of (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?
(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid has a molecular weight of 673.74 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-7-fluoro-2-[[4-[4-fluoro-3-[(2-fluoro-4-methylphenoxy)methyl]phenoxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 174196698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).