[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone

C21H20F3N5O2 — CID 156501936

IUPAC[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnc2ncc(C(F)(F)F)cn12)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)15-9-25-19-26-10-16(29(19)11-15)18(31)28-6-5-20(17(30)12-28)7-13-3-1-2-4-14(13)8-27-20/h1-4,9-11,17,27,30H,5-8,12H2/t17-,20+/m1/s1
InChIKeyINRVCYVUTBDHCY-XLIONFOSSA-N
MW431.42 g/mol
LogP2.04
Rot. Bonds1

About [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone

[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone (PubChem CID 156501936) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone
PubChem CID156501936
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnc2ncc(C(F)(F)F)cn12)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)15-9-25-19-26-10-16(29(19)11-15)18(31)28-6-5-20(17(30)12-28)7-13-3-1-2-4-14(13)8-27-20/h1-4,9-11,17,27,30H,5-8,12H2/t17-,20+/m1/s1
InChIKeyINRVCYVUTBDHCY-XLIONFOSSA-N
XLogP2.04
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone (CID 156501936) is [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone is O=C(c1cnc2ncc(C(F)(F)F)cn12)N1CC[C@]2(Cc3ccccc3CN2)[C@H](O)C1.
What is the InChIKey of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone?
The InChIKey is INRVCYVUTBDHCY-XLIONFOSSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)15-9-25-19-26-10-16(29(19)11-15)18(31)28-6-5-20(17(30)12-28)7-13-3-1-2-4-14(13)8-27-20/h1-4,9-11,17,27,30H,5-8,12H2/t17-,20+/m1/s1.
What are the key properties of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone?
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone has a molecular weight of 431.42 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 156501936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).