methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate

C28H29FN4O3 — CID 44580383

IUPACmethyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIInChI=1S/C28H29FN4O3/c1-35-28(34)20-12-16-32(17-13-20)15-4-18-36-23-9-7-22(8-10-23)33-26-11-6-21(29)19-25(26)31-27(33)24-5-2-3-14-30-24/h2-3,5-11,14,19-20H,4,12-13,15-18H2,1H3
InChIKeyRMQURPVWFQWESL-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.88
Rot. Bonds8

About methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate

methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate (PubChem CID 44580383) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate
PubChem CID44580383
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Namemethyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIInChI=1S/C28H29FN4O3/c1-35-28(34)20-12-16-32(17-13-20)15-4-18-36-23-9-7-22(8-10-23)33-26-11-6-21(29)19-25(26)31-27(33)24-5-2-3-14-30-24/h2-3,5-11,14,19-20H,4,12-13,15-18H2,1H3
InChIKeyRMQURPVWFQWESL-UHFFFAOYSA-N
XLogP4.88
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate 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 methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate (CID 44580383) is methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1.
What is the InChIKey of methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate?
The InChIKey is RMQURPVWFQWESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-35-28(34)20-12-16-32(17-13-20)15-4-18-36-23-9-7-22(8-10-23)33-26-11-6-21(29)19-25(26)31-27(33)24-5-2-3-14-30-24/h2-3,5-11,14,19-20H,4,12-13,15-18H2,1H3.
What are the key properties of methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate?
methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)phenoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 44580383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).