1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid

C22H24F4N4O3 — CID 155839928

IUPAC1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(n1)C1(CCN(Cc3ccc(F)cc3)CC1)CN(C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN4O.C2HF3O2/c1-14-22-11-17-18(23-14)20(13-24(2)19(17)26)7-9-25(10-8-20)12-15-3-5-16(21)6-4-15;3-2(4,5)1(6)7/h3-6,11H,7-10,12-13H2,1-2H3;(H,6,7)
InChIKeyPRWKNPBENBZGPK-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.18
Rot. Bonds2

About 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid

1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155839928) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid
PubChem CID155839928
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC Name1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(n1)C1(CCN(Cc3ccc(F)cc3)CC1)CN(C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN4O.C2HF3O2/c1-14-22-11-17-18(23-14)20(13-24(2)19(17)26)7-9-25(10-8-20)12-15-3-5-16(21)6-4-15;3-2(4,5)1(6)7/h3-6,11H,7-10,12-13H2,1-2H3;(H,6,7)
InChIKeyPRWKNPBENBZGPK-UHFFFAOYSA-N
XLogP3.18
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155841213
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155840036
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858
5-methyl-1'-[(5-methylthiophen-2-yl)methyl]-2-propan-2-ylspiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
CID 155852499
3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155838146
9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833830
5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 154891013
1'-[(4-fluorophenyl)methyl]-3-phenylspiro[6,7-dihydro-5H-imidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171696659
[1'-[(4-fluorophenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826070
7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155829549
7-[(4-fluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155859361

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid (CID 155839928) is 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid is Cc1ncc2c(n1)C1(CCN(Cc3ccc(F)cc3)CC1)CN(C)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is PRWKNPBENBZGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O.C2HF3O2/c1-14-22-11-17-18(23-14)20(13-24(2)19(17)26)7-9-25(10-8-20)12-15-3-5-16(21)6-4-15;3-2(4,5)1(6)7/h3-6,11H,7-10,12-13H2,1-2H3;(H,6,7).
What are the key properties of 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid?
1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.45 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-2,6-dimethylspiro[7H-pyrido[4,3-d]pyrimidine-8,4'-piperidine]-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).