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

C24H33F2N2O4S- — CID 154379770

IUPAC4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate
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)/p-1
InChIKeyZIDVUCUYMKVFTF-UHFFFAOYSA-M
MW483.60 g/mol
LogP3.49
Rot. Bonds7

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

4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate (PubChem CID 154379770) has the molecular formula C24H33F2N2O4S- and a molecular weight of 483.60 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-carboxylate.

Molecular Properties

Compound Name4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate
PubChem CID154379770
Molecular FormulaC24H33F2N2O4S-
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate
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)/p-1
InChIKeyZIDVUCUYMKVFTF-UHFFFAOYSA-M
XLogP3.49
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate with MolForge

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Related Compounds

US10030020, Example 161
CID 132114731
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
1,1,1,3,3,3-hexafluoropropan-2-yl 8-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 137546648

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-carboxylate?
The IUPAC name of 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate (CID 154379770) is 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate.
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-carboxylate?
The canonical SMILES for 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate 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-carboxylate?
The InChIKey is ZIDVUCUYMKVFTF-UHFFFAOYSA-M. 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)/p-1.
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-carboxylate?
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylate has a molecular weight of 483.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 154379770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).