2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid

C21H29F3N2O5S — CID 155836197

IUPAC2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3S.C2HF3O2/c1-25(22,23)21-14-16-4-2-3-5-18(16)19(15-21)8-10-20(11-9-19)17-6-12-24-13-7-17;3-2(4,5)1(6)7/h2-5,17H,6-15H2,1H3;(H,6,7)
InChIKeyFXNSDTDOKMXXBJ-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.61
Rot. Bonds2

About 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid

2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155836197) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155836197
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Name2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3S.C2HF3O2/c1-25(22,23)21-14-16-4-2-3-5-18(16)19(15-21)8-10-20(11-9-19)17-6-12-24-13-7-17;3-2(4,5)1(6)7/h2-5,17H,6-15H2,1H3;(H,6,7)
InChIKeyFXNSDTDOKMXXBJ-UHFFFAOYSA-N
XLogP2.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(Methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824075
N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155834083
1'-(Cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836325
2-(3-Methylbutyl)-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155839584
1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155839988
Ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid
CID 155842824
2-Benzyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155852394
1'-(Cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155856263
1'-methylsulfonyl-N-(oxan-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-amine;2,2,2-trifluoroacetic acid
CID 155857745
2-Methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 97505072
Ethyl 4-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 58089475
1-Tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid
CID 90726636

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155836197) is 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is CS(=O)(=O)N1Cc2ccccc2C2(CCN(C3CCOCC3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is FXNSDTDOKMXXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S.C2HF3O2/c1-25(22,23)21-14-16-4-2-3-5-18(16)19(15-21)8-10-20(11-9-19)17-6-12-24-13-7-17;3-2(4,5)1(6)7/h2-5,17H,6-15H2,1H3;(H,6,7).
What are the key properties of 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 478.53 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).