2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C17H22F4N4O5 — CID 127024050

IUPAC2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncc(F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/c1-19(2)13(21)9-23-12-4-3-11-14(12)22-6-5-20(11)15-17-7-10(16)8-18-15;3-2(4,5)1(6)7/h7-8,11-12,14H,3-6,9H2,1-2H3;(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyGGRPJOPCBKVOMA-UHQOWUJDSA-N
MW438.38 g/mol
LogP1.09
Rot. Bonds4

About 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127024050) has the molecular formula C17H22F4N4O5 and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127024050
Molecular FormulaC17H22F4N4O5
Molecular Weight438.38 g/mol
Exact Mass438.15
IUPAC Name2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncc(F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O3.C2HF3O2/c1-19(2)13(21)9-23-12-4-3-11-14(12)22-6-5-20(11)15-17-7-10(16)8-18-15;3-2(4,5)1(6)7/h7-8,11-12,14H,3-6,9H2,1-2H3;(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyGGRPJOPCBKVOMA-UHQOWUJDSA-N
XLogP1.09
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide
CID 97365391
2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide
CID 97365392
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365446
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021386
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021441
(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021442
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021443
(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021545
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127021712
2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021905
2-[[(3aS,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022064
2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022241

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127024050) is 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncc(F)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GGRPJOPCBKVOMA-UHQOWUJDSA-N. The full InChI is InChI=1S/C15H21FN4O3.C2HF3O2/c1-19(2)13(21)9-23-12-4-3-11-14(12)22-6-5-20(11)15-17-7-10(16)8-18-15;3-2(4,5)1(6)7/h7-8,11-12,14H,3-6,9H2,1-2H3;(H,6,7)/t11-,12+,14+;/m0./s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).