2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine

C23H21F3N6O — CID 162571682

IUPAC2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine
SMILESFC(F)(F)c1cnc(NC2CC3CC2N(C2OC2c2ccccc2-c2ncccn2)C3)nc1
InChIInChI=1S/C23H21F3N6O/c24-23(25,26)14-10-29-22(30-11-14)31-17-8-13-9-18(17)32(12-13)21-19(33-21)15-4-1-2-5-16(15)20-27-6-3-7-28-20/h1-7,10-11,13,17-19,21H,8-9,12H2,(H,29,30,31)
InChIKeyHPXXYCZFFROMSK-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.92
Rot. Bonds5

About 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine

2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine (PubChem CID 162571682) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine.

Molecular Properties

Compound Name2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine
PubChem CID162571682
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine
SMILESFC(F)(F)c1cnc(NC2CC3CC2N(C2OC2c2ccccc2-c2ncccn2)C3)nc1
InChIInChI=1S/C23H21F3N6O/c24-23(25,26)14-10-29-22(30-11-14)31-17-8-13-9-18(17)32(12-13)21-19(33-21)15-4-1-2-5-16(15)20-27-6-3-7-28-20/h1-7,10-11,13,17-19,21H,8-9,12H2,(H,29,30,31)
InChIKeyHPXXYCZFFROMSK-UHFFFAOYSA-N
XLogP3.92
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine?
The IUPAC name of 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine (CID 162571682) is 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine.
What is the SMILES notation for 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine?
The canonical SMILES for 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine is FC(F)(F)c1cnc(NC2CC3CC2N(C2OC2c2ccccc2-c2ncccn2)C3)nc1.
What is the InChIKey of 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine?
The InChIKey is HPXXYCZFFROMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c24-23(25,26)14-10-29-22(30-11-14)31-17-8-13-9-18(17)32(12-13)21-19(33-21)15-4-1-2-5-16(15)20-27-6-3-7-28-20/h1-7,10-11,13,17-19,21H,8-9,12H2,(H,29,30,31).
What are the key properties of 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine?
2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine has a molecular weight of 454.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine is sourced from PubChem (CID 162571682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).