methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

C35H37BrFN5O4 — CID 170938577

IUPACmethyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(Br)cc5F)c4)CC3)n(Cc3cncn3C(C)C)c2c1
InChIInChI=1S/C35H37BrFN5O4/c1-23(2)42-22-38-18-27(42)19-41-32-16-25(35(43)44-3)7-9-31(32)39-34(41)20-40-13-11-28(12-14-40)46-29-6-4-5-24(15-29)21-45-33-10-8-26(36)17-30(33)37/h4-10,15-18,22-23,28H,11-14,19-21H2,1-3H3
InChIKeyDBDFYDBABXPULP-UHFFFAOYSA-N
MW690.61 g/mol
LogP7.17
Rot. Bonds11

About methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 170938577) has the molecular formula C35H37BrFN5O4 and a molecular weight of 690.61 g/mol. Its IUPAC name is methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
PubChem CID170938577
Molecular FormulaC35H37BrFN5O4
Molecular Weight690.61 g/mol
Exact Mass689.20
IUPAC Namemethyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(Br)cc5F)c4)CC3)n(Cc3cncn3C(C)C)c2c1
InChIInChI=1S/C35H37BrFN5O4/c1-23(2)42-22-38-18-27(42)19-41-32-16-25(35(43)44-3)7-9-31(32)39-34(41)20-40-13-11-28(12-14-40)46-29-6-4-5-24(15-29)21-45-33-10-8-26(36)17-30(33)37/h4-10,15-18,22-23,28H,11-14,19-21H2,1-3H3
InChIKeyDBDFYDBABXPULP-UHFFFAOYSA-N
XLogP7.17
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate (CID 170938577) is methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(Br)cc5F)c4)CC3)n(Cc3cncn3C(C)C)c2c1.
What is the InChIKey of methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
The InChIKey is DBDFYDBABXPULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrFN5O4/c1-23(2)42-22-38-18-27(42)19-41-32-16-25(35(43)44-3)7-9-31(32)39-34(41)20-40-13-11-28(12-14-40)46-29-6-4-5-24(15-29)21-45-33-10-8-26(36)17-30(33)37/h4-10,15-18,22-23,28H,11-14,19-21H2,1-3H3.
What are the key properties of methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 690.61 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-[(4-bromo-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-propan-2-ylimidazol-4-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170938577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).