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

C23H28F3N5O4 — CID 155869235

IUPACcyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nnc3n2C2(CCN(C(=O)C4CC4)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O2.C2HF3O2/c1-24-13-18-22-23-19(15-5-7-17(28-2)8-6-15)26(18)21(14-24)9-11-25(12-10-21)20(27)16-3-4-16;3-2(4,5)1(6)7/h5-8,16H,3-4,9-14H2,1-2H3;(H,6,7)
InChIKeyMQGSMUXZCBZHTJ-UHFFFAOYSA-N
MW495.50 g/mol
LogP2.76
Rot. Bonds3

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

cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869235) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155869235
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Namecyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nnc3n2C2(CCN(C(=O)C4CC4)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O2.C2HF3O2/c1-24-13-18-22-23-19(15-5-7-17(28-2)8-6-15)26(18)21(14-24)9-11-25(12-10-21)20(27)16-3-4-16;3-2(4,5)1(6)7/h5-8,16H,3-4,9-14H2,1-2H3;(H,6,7)
InChIKeyMQGSMUXZCBZHTJ-UHFFFAOYSA-N
XLogP2.76
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (CID 155869235) is cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(-c2nnc3n2C2(CCN(C(=O)C4CC4)CC2)CN(C)C3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MQGSMUXZCBZHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.C2HF3O2/c1-24-13-18-22-23-19(15-5-7-17(28-2)8-6-15)26(18)21(14-24)9-11-25(12-10-21)20(27)16-3-4-16;3-2(4,5)1(6)7/h5-8,16H,3-4,9-14H2,1-2H3;(H,6,7).
What are the key properties of cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 495.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-(4-methoxyphenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).