2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C26H25F6N3O4S — CID 118745815

IUPAC2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(c2)CCC32CCN(Cc3nccs3)CC2)c1
InChIInChI=1S/C22H23N3S.2C2HF3O2/c1-2-19(15-23-9-1)17-3-4-20-18(14-17)5-6-22(20)7-11-25(12-8-22)16-21-24-10-13-26-21;2*3-2(4,5)1(6)7/h1-4,9-10,13-15H,5-8,11-12,16H2;2*(H,6,7)
InChIKeyCJZWHCXLPPSCHI-UHFFFAOYSA-N
MW589.56 g/mol
LogP5.95
Rot. Bonds3

About 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745815) has the molecular formula C26H25F6N3O4S and a molecular weight of 589.56 g/mol. Its IUPAC name is 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745815
Molecular FormulaC26H25F6N3O4S
Molecular Weight589.56 g/mol
Exact Mass589.15
IUPAC Name2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(c2)CCC32CCN(Cc3nccs3)CC2)c1
InChIInChI=1S/C22H23N3S.2C2HF3O2/c1-2-19(15-23-9-1)17-3-4-20-18(14-17)5-6-22(20)7-11-25(12-8-22)16-21-24-10-13-26-21;2*3-2(4,5)1(6)7/h1-4,9-10,13-15H,5-8,11-12,16H2;2*(H,6,7)
InChIKeyCJZWHCXLPPSCHI-UHFFFAOYSA-N
XLogP5.95
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118745815) is 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(-c2ccc3c(c2)CCC32CCN(Cc3nccs3)CC2)c1.
What is the InChIKey of 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CJZWHCXLPPSCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S.2C2HF3O2/c1-2-19(15-23-9-1)17-3-4-20-18(14-17)5-6-22(20)7-11-25(12-8-22)16-21-24-10-13-26-21;2*3-2(4,5)1(6)7/h1-4,9-10,13-15H,5-8,11-12,16H2;2*(H,6,7).
What are the key properties of 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 589.56 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-pyridin-3-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).