6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C21H23F4N3 — CID 17382073

IUPAC6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H23F4N3/c1-19(2)9-15-10-20(3,11-19)12-28(15)18-26-16(8-17(27-18)21(23,24)25)13-4-6-14(22)7-5-13/h4-8,15H,9-12H2,1-3H3
InChIKeyMLWYIMNZABOXDV-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.71
Rot. Bonds2

About 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 17382073) has the molecular formula C21H23F4N3 and a molecular weight of 393.43 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID17382073
Molecular FormulaC21H23F4N3
Molecular Weight393.43 g/mol
Exact Mass393.18
IUPAC Name6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H23F4N3/c1-19(2)9-15-10-20(3,11-19)12-28(15)18-26-16(8-17(27-18)21(23,24)25)13-4-6-14(22)7-5-13/h4-8,15H,9-12H2,1-3H3
InChIKeyMLWYIMNZABOXDV-UHFFFAOYSA-N
XLogP5.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 17382073) is 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is MLWYIMNZABOXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3/c1-19(2)9-15-10-20(3,11-19)12-28(15)18-26-16(8-17(27-18)21(23,24)25)13-4-6-14(22)7-5-13/h4-8,15H,9-12H2,1-3H3.
What are the key properties of 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 393.43 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 17382073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).