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

C24H34F2N2O4S — CID 154379771

IUPAC4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCC1(C2CC(CCCC(F)(F)c3ccc4c(c3)CCN(S(C)(=O)=O)C4)CCN2C(=O)O)CC1
InChIInChI=1S/C24H34F2N2O4S/c1-23(10-11-23)21-14-17(7-13-28(21)22(29)30)4-3-9-24(25,26)20-6-5-19-16-27(33(2,31)32)12-8-18(19)15-20/h5-6,15,17,21H,3-4,7-14,16H2,1-2H3,(H,29,30)
InChIKeyZIDVUCUYMKVFTF-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.83
Rot. Bonds7

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

4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (PubChem CID 154379771) has the molecular formula C24H34F2N2O4S and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
PubChem CID154379771
Molecular FormulaC24H34F2N2O4S
Molecular Weight484.61 g/mol
Exact Mass484.22
IUPAC Name4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCC1(C2CC(CCCC(F)(F)c3ccc4c(c3)CCN(S(C)(=O)=O)C4)CCN2C(=O)O)CC1
InChIInChI=1S/C24H34F2N2O4S/c1-23(10-11-23)21-14-17(7-13-28(21)22(29)30)4-3-9-24(25,26)20-6-5-19-16-27(33(2,31)32)12-8-18(19)15-20/h5-6,15,17,21H,3-4,7-14,16H2,1-2H3,(H,29,30)
InChIKeyZIDVUCUYMKVFTF-UHFFFAOYSA-N
XLogP4.83
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide
CID 16660622
N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide
CID 16661098
N-[1-cyclopropyl-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
CID 16661251
N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
CID 16661393
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
N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide
CID 87408125
N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]hexan-2-yl]-N-hydroxyformamide
CID 88269324
1,1,1-trifluoropropan-2-yl 2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131986
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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (CID 154379771) is 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)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]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is CC1(C2CC(CCCC(F)(F)c3ccc4c(c3)CCN(S(C)(=O)=O)C4)CCN2C(=O)O)CC1.
What is the InChIKey of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The InChIKey is ZIDVUCUYMKVFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N2O4S/c1-23(10-11-23)21-14-17(7-13-28(21)22(29)30)4-3-9-24(25,26)20-6-5-19-16-27(33(2,31)32)12-8-18(19)15-20/h5-6,15,17,21H,3-4,7-14,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid has a molecular weight of 484.61 g/mol, XLogP of 4.83, 7 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]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 154379771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).