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

C20H28F2N2O4S — CID 141217666

IUPAC4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(C(F)(F)CCCC3CCN(C(=O)O)CC3)ccc2C1
InChIInChI=1S/C20H28F2N2O4S/c1-29(27,28)24-12-8-16-13-18(5-4-17(16)14-24)20(21,22)9-2-3-15-6-10-23(11-7-15)19(25)26/h4-5,13,15H,2-3,6-12,14H2,1H3,(H,25,26)
InChIKeyRPCYGQSCJBUIQM-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.66
Rot. Bonds6

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

4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid (PubChem CID 141217666) has the molecular formula C20H28F2N2O4S and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
PubChem CID141217666
Molecular FormulaC20H28F2N2O4S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Name4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(C(F)(F)CCCC3CCN(C(=O)O)CC3)ccc2C1
InChIInChI=1S/C20H28F2N2O4S/c1-29(27,28)24-12-8-16-13-18(5-4-17(16)14-24)20(21,22)9-2-3-15-6-10-23(11-7-15)19(25)26/h4-5,13,15H,2-3,6-12,14H2,1H3,(H,25,26)
InChIKeyRPCYGQSCJBUIQM-UHFFFAOYSA-N
XLogP3.66
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid (CID 141217666) is 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid is CS(=O)(=O)N1CCc2cc(C(F)(F)CCCC3CCN(C(=O)O)CC3)ccc2C1.
What is the InChIKey of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
The InChIKey is RPCYGQSCJBUIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O4S/c1-29(27,28)24-12-8-16-13-18(5-4-17(16)14-24)20(21,22)9-2-3-15-6-10-23(11-7-15)19(25)26/h4-5,13,15H,2-3,6-12,14H2,1H3,(H,25,26).
What are the key properties of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid?
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid has a molecular weight of 430.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141217666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).