1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

C21H26F3N5O4 — CID 155849820

IUPAC1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nnc3n2C2(CCN(C(C)=O)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-14(25)23-10-8-19(9-11-23)13-22(2)12-17-20-21-18(24(17)19)15-4-6-16(26-3)7-5-15;3-2(4,5)1(6)7/h4-7H,8-13H2,1-3H3;(H,6,7)
InChIKeyQJYWPGRLMGKIPW-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.37
Rot. Bonds2

About 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849820) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155849820
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nnc3n2C2(CCN(C(C)=O)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-14(25)23-10-8-19(9-11-23)13-22(2)12-17-20-21-18(24(17)19)15-4-6-16(26-3)7-5-15;3-2(4,5)1(6)7/h4-7H,8-13H2,1-3H3;(H,6,7)
InChIKeyQJYWPGRLMGKIPW-UHFFFAOYSA-N
XLogP2.37
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155849820) is 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is COc1ccc(-c2nnc3n2C2(CCN(C(C)=O)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QJYWPGRLMGKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C2HF3O2/c1-14(25)23-10-8-19(9-11-23)13-22(2)12-17-20-21-18(24(17)19)15-4-6-16(26-3)7-5-15;3-2(4,5)1(6)7/h4-7H,8-13H2,1-3H3;(H,6,7).
What are the key properties of 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).