N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine

C17H17ClF3IN4 — CID 69284940

IUPACN-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESFC(F)(F)c1ccc(NC2CCN(Cc3ccc(Cl)cc3)C(I)C2)nn1
InChIInChI=1S/C17H17ClF3IN4/c18-12-3-1-11(2-4-12)10-26-8-7-13(9-15(26)22)23-16-6-5-14(24-25-16)17(19,20)21/h1-6,13,15H,7-10H2,(H,23,25)
InChIKeyMIJUMRKDJGSUAS-UHFFFAOYSA-N
MW496.70 g/mol
LogP4.99
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine

N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine (PubChem CID 69284940) has the molecular formula C17H17ClF3IN4 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
PubChem CID69284940
Molecular FormulaC17H17ClF3IN4
Molecular Weight496.70 g/mol
Exact Mass496.01
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESFC(F)(F)c1ccc(NC2CCN(Cc3ccc(Cl)cc3)C(I)C2)nn1
InChIInChI=1S/C17H17ClF3IN4/c18-12-3-1-11(2-4-12)10-26-8-7-13(9-15(26)22)23-16-6-5-14(24-25-16)17(19,20)21/h1-6,13,15H,7-10H2,(H,23,25)
InChIKeyMIJUMRKDJGSUAS-UHFFFAOYSA-N
XLogP4.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine (CID 69284940) is N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine is FC(F)(F)c1ccc(NC2CCN(Cc3ccc(Cl)cc3)C(I)C2)nn1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine?
The InChIKey is MIJUMRKDJGSUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3IN4/c18-12-3-1-11(2-4-12)10-26-8-7-13(9-15(26)22)23-16-6-5-14(24-25-16)17(19,20)21/h1-6,13,15H,7-10H2,(H,23,25).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine?
N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine has a molecular weight of 496.70 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine is sourced from PubChem (CID 69284940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).