8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C15H18F4N4O3 — CID 118742584

IUPAC8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCN(c3ncc(F)cn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17FN4O.C2HF3O2/c1-17-5-2-13(11(17)19)3-6-18(7-4-13)12-15-8-10(14)9-16-12;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;(H,6,7)
InChIKeyJZJZEZACVLUPFG-UHFFFAOYSA-N
MW378.33 g/mol
LogP1.70
Rot. Bonds1

About 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742584) has the molecular formula C15H18F4N4O3 and a molecular weight of 378.33 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742584
Molecular FormulaC15H18F4N4O3
Molecular Weight378.33 g/mol
Exact Mass378.13
IUPAC Name8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CCN(c3ncc(F)cn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17FN4O.C2HF3O2/c1-17-5-2-13(11(17)19)3-6-18(7-4-13)12-15-8-10(14)9-16-12;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;(H,6,7)
InChIKeyJZJZEZACVLUPFG-UHFFFAOYSA-N
XLogP1.70
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118742584) is 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CN1CCC2(CCN(c3ncc(F)cn3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is JZJZEZACVLUPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O.C2HF3O2/c1-17-5-2-13(11(17)19)3-6-18(7-4-13)12-15-8-10(14)9-16-12;3-2(4,5)1(6)7/h8-9H,2-7H2,1H3;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 378.33 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).