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

C22H31F3N2O4S — CID 155856263

IUPAC1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2S.C2HF3O2/c1-25(23,24)22-15-18-8-4-5-9-19(18)20(16-22)10-12-21(13-11-20)14-17-6-2-3-7-17;3-2(4,5)1(6)7/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3;(H,6,7)
InChIKeyVAVPTAQOXLPRJE-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.62
Rot. Bonds3

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

1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155856263) has the molecular formula C22H31F3N2O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155856263
Molecular FormulaC22H31F3N2O4S
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2S.C2HF3O2/c1-25(23,24)22-15-18-8-4-5-9-19(18)20(16-22)10-12-21(13-11-20)14-17-6-2-3-7-17;3-2(4,5)1(6)7/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3;(H,6,7)
InChIKeyVAVPTAQOXLPRJE-UHFFFAOYSA-N
XLogP3.62
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742622
4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 141217660
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 141217666
Tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
CID 102383635
Tert-butyl 6,7-difluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
CID 102383638
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate
CID 154379770
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 154379771
2-[2-(4-ethylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline;bis(2,2,2-trifluoroacetic acid)
CID 154886355
4-(Methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824075
9-[(4-Methylphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155831834
N,N-dimethyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155834083
2-Methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836197

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155856263) is 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is CS(=O)(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is VAVPTAQOXLPRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S.C2HF3O2/c1-25(23,24)22-15-18-8-4-5-9-19(18)20(16-22)10-12-21(13-11-20)14-17-6-2-3-7-17;3-2(4,5)1(6)7/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3;(H,6,7).
What are the key properties of 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 476.56 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopentylmethyl)-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).