1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine

C16H15F3N4 — CID 59649626

IUPAC1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine
SMILES[C-]#[N+]c1ccc(-n2cc(C(F)(F)F)nc2N2CCCCC2)cc1
InChIInChI=1S/C16H15F3N4/c1-20-12-5-7-13(8-6-12)23-11-14(16(17,18)19)21-15(23)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10H2
InChIKeyPBDVOBFHTOTRMQ-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.43
Rot. Bonds2

About 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine

1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine (PubChem CID 59649626) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine.

Molecular Properties

Compound Name1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine
PubChem CID59649626
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine
SMILES[C-]#[N+]c1ccc(-n2cc(C(F)(F)F)nc2N2CCCCC2)cc1
InChIInChI=1S/C16H15F3N4/c1-20-12-5-7-13(8-6-12)23-11-14(16(17,18)19)21-15(23)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10H2
InChIKeyPBDVOBFHTOTRMQ-UHFFFAOYSA-N
XLogP4.43
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine 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 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The IUPAC name of 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine (CID 59649626) is 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine.
What is the SMILES notation for 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The canonical SMILES for 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine is [C-]#[N+]c1ccc(-n2cc(C(F)(F)F)nc2N2CCCCC2)cc1.
What is the InChIKey of 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
The InChIKey is PBDVOBFHTOTRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4/c1-20-12-5-7-13(8-6-12)23-11-14(16(17,18)19)21-15(23)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10H2.
What are the key properties of 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine?
1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine has a molecular weight of 320.32 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-isocyanophenyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine is sourced from PubChem (CID 59649626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).