(3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

C23H21F3N6O — CID 58541624

IUPAC(3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(N[C@H]3CN4CCC3CC4)n2)c1
InChIInChI=1S/C23H21F3N6O/c24-23(25,26)16-3-1-2-15(12-16)19-20(32-10-11-33-22(32)30-19)17-4-7-27-21(28-17)29-18-13-31-8-5-14(18)6-9-31/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29)/t18-/m0/s1
InChIKeyCUDAWVJWVJZRGE-SFHVURJKSA-N
MW454.46 g/mol
LogP4.58
Rot. Bonds4

About (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

(3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 58541624) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID58541624
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name(3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(N[C@H]3CN4CCC3CC4)n2)c1
InChIInChI=1S/C23H21F3N6O/c24-23(25,26)16-3-1-2-15(12-16)19-20(32-10-11-33-22(32)30-19)17-4-7-27-21(28-17)29-18-13-31-8-5-14(18)6-9-31/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29)/t18-/m0/s1
InChIKeyCUDAWVJWVJZRGE-SFHVURJKSA-N
XLogP4.58
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 58541624) is (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is FC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(N[C@H]3CN4CCC3CC4)n2)c1.
What is the InChIKey of (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is CUDAWVJWVJZRGE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F3N6O/c24-23(25,26)16-3-1-2-15(12-16)19-20(32-10-11-33-22(32)30-19)17-4-7-27-21(28-17)29-18-13-31-8-5-14(18)6-9-31/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29)/t18-/m0/s1.
What are the key properties of (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 454.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 58541624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).