1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid

C24H35F3N2O4S — CID 155836325

IUPAC1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N2O2S.C2HF3O2/c1-2-15-27(25,26)24-17-20-9-5-6-10-21(20)22(18-24)11-13-23(14-12-22)16-19-7-3-4-8-19;3-2(4,5)1(6)7/h5-6,9-10,19H,2-4,7-8,11-18H2,1H3;(H,6,7)
InChIKeyLURMUOVZCBOSSL-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.40
Rot. Bonds5

About 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid

1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155836325) has the molecular formula C24H35F3N2O4S and a molecular weight of 504.62 g/mol. Its IUPAC name is 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155836325
Molecular FormulaC24H35F3N2O4S
Molecular Weight504.62 g/mol
Exact Mass504.23
IUPAC Name1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N2O2S.C2HF3O2/c1-2-15-27(25,26)24-17-20-9-5-6-10-21(20)22(18-24)11-13-23(14-12-22)16-19-7-3-4-8-19;3-2(4,5)1(6)7/h5-6,9-10,19H,2-4,7-8,11-18H2,1H3;(H,6,7)
InChIKeyLURMUOVZCBOSSL-UHFFFAOYSA-N
XLogP4.40
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742619
1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742622
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 141217666
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 154379771
9-[(4-Methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155831834
2-Methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836197
2-(2-ethylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155839987
1'-(cyclopentylmethyl)-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155839988
1'-(Cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155856263
3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid
CID 158040284
2-[2-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethylsulfonyl]acetic acid
CID 167961274
2-Methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid
CID 66953482

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155836325) is 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is LURMUOVZCBOSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2S.C2HF3O2/c1-2-15-27(25,26)24-17-20-9-5-6-10-21(20)22(18-24)11-13-23(14-12-22)16-19-7-3-4-8-19;3-2(4,5)1(6)7/h5-6,9-10,19H,2-4,7-8,11-18H2,1H3;(H,6,7).
What are the key properties of 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 504.62 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopentylmethyl)-2-propylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).