1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid

C20H27F3N2O4 — CID 118743356

IUPAC1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(CC1)CN(CCO)Cc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-2-17(22)20-9-7-18(8-10-20)14-19(11-12-21)13-15-5-3-4-6-16(15)18;3-2(4,5)1(6)7/h3-6,21H,2,7-14H2,1H3;(H,6,7)
InChIKeyUGITYKAJWKZOLJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.40
Rot. Bonds3

About 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid

1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118743356) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118743356
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(CC1)CN(CCO)Cc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-2-17(22)20-9-7-18(8-10-20)14-19(11-12-21)13-15-5-3-4-6-16(15)18;3-2(4,5)1(6)7/h3-6,21H,2,7-14H2,1H3;(H,6,7)
InChIKeyUGITYKAJWKZOLJ-UHFFFAOYSA-N
XLogP2.40
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US10030020, Example 160
CID 132114666
1-[2-(2-Hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one
CID 97400737
2-Methoxy-1-[9-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743042
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118743523
1'-(2-Hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
CID 118744556
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 118745055
(E)-1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 44226869
Ethyl 4-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 58089564
1-(2-Acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 67224487
1'-[3-[2-(Trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid
CID 68795380
bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87908924

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 118743356) is 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CCC2(CC1)CN(CCO)Cc1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UGITYKAJWKZOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-2-17(22)20-9-7-18(8-10-20)14-19(11-12-21)13-15-5-3-4-6-16(15)18;3-2(4,5)1(6)7/h3-6,21H,2,7-14H2,1H3;(H,6,7).
What are the key properties of 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).