(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C23H32F3N3O3 — CID 155831034

IUPAC(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CC1)CN(C(=O)N1CCCC1)Cc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.C2HF3O2/c1-17(2)22-13-9-21(10-14-22)16-24(20(25)23-11-5-6-12-23)15-18-7-3-4-8-19(18)21;3-2(4,5)1(6)7/h3-4,7-8,17H,5-6,9-16H2,1-2H3;(H,6,7)
InChIKeyYBUMULVNQKHBBY-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.09
Rot. Bonds1

About (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831034) has the molecular formula C23H32F3N3O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155831034
Molecular FormulaC23H32F3N3O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC Name(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CC1)CN(C(=O)N1CCCC1)Cc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.C2HF3O2/c1-17(2)22-13-9-21(10-14-22)16-24(20(25)23-11-5-6-12-23)15-18-7-3-4-8-19(18)21;3-2(4,5)1(6)7/h3-4,7-8,17H,5-6,9-16H2,1-2H3;(H,6,7)
InChIKeyYBUMULVNQKHBBY-UHFFFAOYSA-N
XLogP4.09
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US10030020, Example 162
CID 132114524
1-(1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 118742602
1-[2-(2-Hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118743356
Ethyl 3-[2-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089501
Ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58758575
(3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid
CID 69322281
2-Tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid
CID 87923662
2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
CID 118163935
2-tert-butyl-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
CID 118163958
1,1,1-trifluoropropan-2-yl 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131984
1,1,1-trifluoropropan-2-yl 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131987
1,1,1-trifluoropropan-2-yl 2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131988

Frequently Asked Questions

What is the IUPAC name of (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155831034) is (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)N1CCC2(CC1)CN(C(=O)N1CCCC1)Cc1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YBUMULVNQKHBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.C2HF3O2/c1-17(2)22-13-9-21(10-14-22)16-24(20(25)23-11-5-6-12-23)15-18-7-3-4-8-19(18)21;3-2(4,5)1(6)7/h3-4,7-8,17H,5-6,9-16H2,1-2H3;(H,6,7).
What are the key properties of (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 455.52 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).