9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C20H20F5N5O3 — CID 155857624

IUPAC9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2cccc(F)c2)CC12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N5O.C2HF3O2/c1-23-10-16(26)25(15-4-2-3-13(19)7-15)12-18(23)5-6-24(11-18)17-21-8-14(20)9-22-17;3-2(4,5)1(6)7/h2-4,7-9H,5-6,10-12H2,1H3;(H,6,7)
InChIKeySHFJRPHFAJZQJU-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.32
Rot. Bonds2

About 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155857624) has the molecular formula C20H20F5N5O3 and a molecular weight of 473.40 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155857624
Molecular FormulaC20H20F5N5O3
Molecular Weight473.40 g/mol
Exact Mass473.15
IUPAC Name9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2cccc(F)c2)CC12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N5O.C2HF3O2/c1-23-10-16(26)25(15-4-2-3-13(19)7-15)12-18(23)5-6-24(11-18)17-21-8-14(20)9-22-17;3-2(4,5)1(6)7/h2-4,7-9H,5-6,10-12H2,1H3;(H,6,7)
InChIKeySHFJRPHFAJZQJU-UHFFFAOYSA-N
XLogP2.32
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-ethylpyrimidin-2-yl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155855334
9-(3-fluorophenyl)-2-(2-methoxyacetyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155854451
9-(3-fluorophenyl)-6-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155835268
6-acetyl-2-(5-fluoropyrimidin-2-yl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131656473
2-(3,4-difluorophenyl)sulfonyl-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155843920
6-methyl-9-pyridin-3-yl-2-pyrimidin-2-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 155876866
(5R)-9-(3-fluorophenyl)-6-methyl-2-(naphthalene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373560
9-(3-fluorophenyl)-2-(furan-2-carbonyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131657226
6-methyl-9-phenyl-2-(pyridine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171696056
(5R)-2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373562
(5S)-9-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373517
(5R)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373555

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155857624) is 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2cccc(F)c2)CC12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is SHFJRPHFAJZQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O.C2HF3O2/c1-23-10-16(26)25(15-4-2-3-13(19)7-15)12-18(23)5-6-24(11-18)17-21-8-14(20)9-22-17;3-2(4,5)1(6)7/h2-4,7-9H,5-6,10-12H2,1H3;(H,6,7).
What are the key properties of 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).