[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 127022444

IUPAC[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@H]3C[C@H](C(=O)N4CCOCC4)[C@@H](C2)O3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-2-12-8-18-17(19-9-12)21-10-13-7-14(15(11-21)24-13)16(22)20-3-5-23-6-4-20;3-2(4,5)1(6)7/h8-9,13-15H,2-7,10-11H2,1H3;(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyBBOYXHZIFLFWAS-USAYTKQKSA-N
MW446.43 g/mol
LogP1.12
Rot. Bonds3

About [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022444) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022444
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@H]3C[C@H](C(=O)N4CCOCC4)[C@@H](C2)O3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-2-12-8-18-17(19-9-12)21-10-13-7-14(15(11-21)24-13)16(22)20-3-5-23-6-4-20;3-2(4,5)1(6)7/h8-9,13-15H,2-7,10-11H2,1H3;(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyBBOYXHZIFLFWAS-USAYTKQKSA-N
XLogP1.12
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022444) is [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCc1cnc(N2C[C@H]3C[C@H](C(=O)N4CCOCC4)[C@@H](C2)O3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BBOYXHZIFLFWAS-USAYTKQKSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c1-2-12-8-18-17(19-9-12)21-10-13-7-14(15(11-21)24-13)16(22)20-3-5-23-6-4-20;3-2(4,5)1(6)7/h8-9,13-15H,2-7,10-11H2,1H3;(H,6,7)/t13-,14+,15-;/m1./s1.
What are the key properties of [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).