2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H25F4N5O5 — CID 118744486

IUPAC2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCOCC2(C1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN5O3.C2HF3O2/c1-20(2)14(23)9-21-3-5-24-12-16(10-21)11-22(4-6-25-16)15-18-7-13(17)8-19-15;3-2(4,5)1(6)7/h7-8H,3-6,9-12H2,1-2H3;(H,6,7)
InChIKeyKOEBPRTYPHGWNK-UHFFFAOYSA-N
MW467.42 g/mol
LogP0.24
Rot. Bonds3

About 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744486) has the molecular formula C18H25F4N5O5 and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118744486
Molecular FormulaC18H25F4N5O5
Molecular Weight467.42 g/mol
Exact Mass467.18
IUPAC Name2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCOCC2(C1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN5O3.C2HF3O2/c1-20(2)14(23)9-21-3-5-24-12-16(10-21)11-22(4-6-25-16)15-18-7-13(17)8-19-15;3-2(4,5)1(6)7/h7-8H,3-6,9-12H2,1-2H3;(H,6,7)
InChIKeyKOEBPRTYPHGWNK-UHFFFAOYSA-N
XLogP0.24
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 118744486) is 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCOCC2(C1)CN(c1ncc(F)cn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KOEBPRTYPHGWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN5O3.C2HF3O2/c1-20(2)14(23)9-21-3-5-24-12-16(10-21)11-22(4-6-25-16)15-18-7-13(17)8-19-15;3-2(4,5)1(6)7/h7-8H,3-6,9-12H2,1-2H3;(H,6,7).
What are the key properties of 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.42 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).