1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

C17H20BrF3N4O2S — CID 169137681

IUPAC1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESCN1C=C(CC2CC3(CCN2C(=O)C(F)(F)F)OCCc2cc(Br)sc23)NN1
InChIInChI=1S/C17H20BrF3N4O2S/c1-24-9-11(22-23-24)7-12-8-16(3-4-25(12)15(26)17(19,20)21)14-10(2-5-27-16)6-13(18)28-14/h6,9,12,22-23H,2-5,7-8H2,1H3
InChIKeyPPDHLPOAZDILNK-UHFFFAOYSA-N
MW481.34 g/mol
LogP3.02
Rot. Bonds2

About 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone

1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 169137681) has the molecular formula C17H20BrF3N4O2S and a molecular weight of 481.34 g/mol. Its IUPAC name is 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID169137681
Molecular FormulaC17H20BrF3N4O2S
Molecular Weight481.34 g/mol
Exact Mass480.04
IUPAC Name1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESCN1C=C(CC2CC3(CCN2C(=O)C(F)(F)F)OCCc2cc(Br)sc23)NN1
InChIInChI=1S/C17H20BrF3N4O2S/c1-24-9-11(22-23-24)7-12-8-16(3-4-25(12)15(26)17(19,20)21)14-10(2-5-27-16)6-13(18)28-14/h6,9,12,22-23H,2-5,7-8H2,1H3
InChIKeyPPDHLPOAZDILNK-UHFFFAOYSA-N
XLogP3.02
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 169137681) is 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is CN1C=C(CC2CC3(CCN2C(=O)C(F)(F)F)OCCc2cc(Br)sc23)NN1.
What is the InChIKey of 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is PPDHLPOAZDILNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N4O2S/c1-24-9-11(22-23-24)7-12-8-16(3-4-25(12)15(26)17(19,20)21)14-10(2-5-27-16)6-13(18)28-14/h6,9,12,22-23H,2-5,7-8H2,1H3.
What are the key properties of 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 481.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2'-[(3-methyl-1,2-dihydrotriazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 169137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).