nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate

C25H34FN3O2 — CID 90047046

IUPACnonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCCCCC(CCC)OC(=O)C1CCN(c2nccc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C25H34FN3O2/c1-3-5-6-8-22(7-4-2)31-24(30)20-14-17-29(18-15-20)25-27-16-13-23(28-25)19-9-11-21(26)12-10-19/h9-13,16,20,22H,3-8,14-15,17-18H2,1-2H3
InChIKeyWQHBQPGPXNRWPS-UHFFFAOYSA-N
MW427.56 g/mol
LogP5.79
Rot. Bonds10

About nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate

nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 90047046) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namenonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID90047046
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Namenonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCCCCC(CCC)OC(=O)C1CCN(c2nccc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C25H34FN3O2/c1-3-5-6-8-22(7-4-2)31-24(30)20-14-17-29(18-15-20)25-27-16-13-23(28-25)19-9-11-21(26)12-10-19/h9-13,16,20,22H,3-8,14-15,17-18H2,1-2H3
InChIKeyWQHBQPGPXNRWPS-UHFFFAOYSA-N
XLogP5.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]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 nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 90047046) is nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate is CCCCCC(CCC)OC(=O)C1CCN(c2nccc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is WQHBQPGPXNRWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-3-5-6-8-22(7-4-2)31-24(30)20-14-17-29(18-15-20)25-27-16-13-23(28-25)19-9-11-21(26)12-10-19/h9-13,16,20,22H,3-8,14-15,17-18H2,1-2H3.
What are the key properties of nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate?
nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 427.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 90047046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).