2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C19H27F4N5O4 — CID 118744494

IUPAC2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCOCC2(CCN(c3ncc(F)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26FN5O2.C2HF3O2/c1-21(2)15(24)11-22-7-8-25-13-17(12-22)3-5-23(6-4-17)16-19-9-14(18)10-20-16;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7)
InChIKeyWKQFFBZHGNGYDH-UHFFFAOYSA-N
MW465.45 g/mol
LogP1.26
Rot. Bonds3

About 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744494) has the molecular formula C19H27F4N5O4 and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118744494
Molecular FormulaC19H27F4N5O4
Molecular Weight465.45 g/mol
Exact Mass465.20
IUPAC Name2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCOCC2(CCN(c3ncc(F)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26FN5O2.C2HF3O2/c1-21(2)15(24)11-22-7-8-25-13-17(12-22)3-5-23(6-4-17)16-19-9-14(18)10-20-16;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7)
InChIKeyWKQFFBZHGNGYDH-UHFFFAOYSA-N
XLogP1.26
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 118744494) is 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCOCC2(CCN(c3ncc(F)cn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WKQFFBZHGNGYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN5O2.C2HF3O2/c1-21(2)15(24)11-22-7-8-25-13-17(12-22)3-5-23(6-4-17)16-19-9-14(18)10-20-16;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7).
What are the key properties of 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.45 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).