(4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate

C17H15BrClFN2O2 — CID 55687990

IUPAC(4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1F)C1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H15BrClFN2O2/c18-12-1-3-15(14(20)9-12)24-17(23)11-5-7-22(8-6-11)16-4-2-13(19)10-21-16/h1-4,9-11H,5-8H2
InChIKeyRPYQCUQTFCKKND-UHFFFAOYSA-N
MW413.67 g/mol
LogP4.46
Rot. Bonds3

About (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate

(4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 55687990) has the molecular formula C17H15BrClFN2O2 and a molecular weight of 413.67 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate
PubChem CID55687990
Molecular FormulaC17H15BrClFN2O2
Molecular Weight413.67 g/mol
Exact Mass412.00
IUPAC Name(4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1F)C1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H15BrClFN2O2/c18-12-1-3-15(14(20)9-12)24-17(23)11-5-7-22(8-6-11)16-4-2-13(19)10-21-16/h1-4,9-11H,5-8H2
InChIKeyRPYQCUQTFCKKND-UHFFFAOYSA-N
XLogP4.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.67
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate (CID 55687990) is (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate is O=C(Oc1ccc(Br)cc1F)C1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is RPYQCUQTFCKKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN2O2/c18-12-1-3-15(14(20)9-12)24-17(23)11-5-7-22(8-6-11)16-4-2-13(19)10-21-16/h1-4,9-11H,5-8H2.
What are the key properties of (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate?
(4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 413.67 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 1-(5-chloro-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 55687990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).