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

C22H35F6N3O7 — CID 155845056

IUPAC2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2CCN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H33N3O3.2C2HF3O2/c1-19(2)17(22)14-24-16-7-6-15-18(16)23-13-12-21(15)11-10-20-8-4-3-5-9-20;2*3-2(4,5)1(6)7/h15-16,18H,3-14H2,1-2H3;2*(H,6,7)/t15-,16+,18+;;/m0../s1
InChIKeyLXTGPYOVEOYLIS-QTIQBVCTSA-N
MW567.52 g/mol
LogP2.08
Rot. Bonds6

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

2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845056) has the molecular formula C22H35F6N3O7 and a molecular weight of 567.52 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845056
Molecular FormulaC22H35F6N3O7
Molecular Weight567.52 g/mol
Exact Mass567.24
IUPAC Name2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2CCN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H33N3O3.2C2HF3O2/c1-19(2)17(22)14-24-16-7-6-15-18(16)23-13-12-21(15)11-10-20-8-4-3-5-9-20;2*3-2(4,5)1(6)7/h15-16,18H,3-14H2,1-2H3;2*(H,6,7)/t15-,16+,18+;;/m0../s1
InChIKeyLXTGPYOVEOYLIS-QTIQBVCTSA-N
XLogP2.08
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155845056) is 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2CCN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LXTGPYOVEOYLIS-QTIQBVCTSA-N. The full InChI is InChI=1S/C18H33N3O3.2C2HF3O2/c1-19(2)17(22)14-24-16-7-6-15-18(16)23-13-12-21(15)11-10-20-8-4-3-5-9-20;2*3-2(4,5)1(6)7/h15-16,18H,3-14H2,1-2H3;2*(H,6,7)/t15-,16+,18+;;/m0../s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).