4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid

C20H29FN2O4S — CID 141217660

IUPAC4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(C(F)CCCC3CCN(C(=O)O)CC3)ccc2C1
InChIInChI=1S/C20H29FN2O4S/c1-28(26,27)23-12-9-16-13-17(5-6-18(16)14-23)19(21)4-2-3-15-7-10-22(11-8-15)20(24)25/h5-6,13,15,19H,2-4,7-12,14H2,1H3,(H,24,25)
InChIKeyLJZDUHRPBCJXEC-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.58
Rot. Bonds6

About 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid

4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid (PubChem CID 141217660) has the molecular formula C20H29FN2O4S and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
PubChem CID141217660
Molecular FormulaC20H29FN2O4S
Molecular Weight412.53 g/mol
Exact Mass412.18
IUPAC Name4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(C(F)CCCC3CCN(C(=O)O)CC3)ccc2C1
InChIInChI=1S/C20H29FN2O4S/c1-28(26,27)23-12-9-16-13-17(5-6-18(16)14-23)19(21)4-2-3-15-7-10-22(11-8-15)20(24)25/h5-6,13,15,19H,2-4,7-12,14H2,1H3,(H,24,25)
InChIKeyLJZDUHRPBCJXEC-UHFFFAOYSA-N
XLogP3.58
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(8aR,12aS,13aS)-3-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14781015
3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone
CID 893275
N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide
CID 16660790
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 45274725
propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158704
(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158872
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 141217666
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 143733273
propan-2-yl 4-[4,4-difluoro-4-[2-(methyldisulfanyl)-3,4-dihydro-1H-isoquinolin-6-yl]butyl]piperidine-1-carboxylate
CID 143733400
(4Z)-2,2-dimethyl-4-[[1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]methylidene]piperidine-1-carboxylic acid
CID 176027311
Ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
CID 102383643
Tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
CID 134928237

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid (CID 141217660) is 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid is CS(=O)(=O)N1CCc2cc(C(F)CCCC3CCN(C(=O)O)CC3)ccc2C1.
What is the InChIKey of 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The InChIKey is LJZDUHRPBCJXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O4S/c1-28(26,27)23-12-9-16-13-17(5-6-18(16)14-23)19(21)4-2-3-15-7-10-22(11-8-15)20(24)25/h5-6,13,15,19H,2-4,7-12,14H2,1H3,(H,24,25).
What are the key properties of 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141217660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).