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

C23H23F3N6O — CID 70822961

IUPAC(3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1cccc(-c2nc3occn3c2C2=CC=NC(N[C@@H]3CN4CCC3CC4)N2)c1
InChIInChI=1S/C23H23F3N6O/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/h1-4,7,10-12,14,18,21,28-29H,5-6,8-9,13H2/t18-,21?/m1/s1
InChIKeyCAYBOEPMIMQUGL-ITUIMRKVSA-N
MW456.47 g/mol
LogP3.60
Rot. Bonds4

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

(3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 70822961) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID70822961
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name(3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1cccc(-c2nc3occn3c2C2=CC=NC(N[C@@H]3CN4CCC3CC4)N2)c1
InChIInChI=1S/C23H23F3N6O/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/h1-4,7,10-12,14,18,21,28-29H,5-6,8-9,13H2/t18-,21?/m1/s1
InChIKeyCAYBOEPMIMQUGL-ITUIMRKVSA-N
XLogP3.60
TPSA70.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[6-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 70822963
N-(2-ethylsulfanylethyl)-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-amine
CID 142976358
(E)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one
CID 143219736
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-[3-(trifluoromethyl)phenyl]-1H-quinolin-2-one
CID 136621480
(E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one
CID 162582437
N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195070
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid
CID 70024793
1,1-dimethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]ethanone
CID 159953391
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162394863
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran-3-yl]carbamate
CID 175766868
4-[3-cyclopentyl-2-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine;methane
CID 159682714
4-[2-cyclohexyl-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 90337458

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 70822961) is (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is FC(F)(F)c1cccc(-c2nc3occn3c2C2=CC=NC(N[C@@H]3CN4CCC3CC4)N2)c1.
What is the InChIKey of (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is CAYBOEPMIMQUGL-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H23F3N6O/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/h1-4,7,10-12,14,18,21,28-29H,5-6,8-9,13H2/t18-,21?/m1/s1.
What are the key properties of (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 456.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]-1,2-dihydropyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 70822961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).