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

C24H34F2N2O4S — CID 59158872

IUPAC(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(CCCC(F)(F)c3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)CC1
InChIInChI=1S/C24H34F2N2O4S/c1-23(11-12-23)32-22(29)27-13-7-18(8-14-27)4-3-10-24(25,26)21-6-5-20-17-28(33(2,30)31)15-9-19(20)16-21/h5-6,16,18H,3-4,7-15,17H2,1-2H3
InChIKeyFBYGMCJQLXTXOP-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.67
Rot. Bonds7

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

(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate (PubChem CID 59158872) has the molecular formula C24H34F2N2O4S and a molecular weight of 484.61 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
PubChem CID59158872
Molecular FormulaC24H34F2N2O4S
Molecular Weight484.61 g/mol
Exact Mass484.22
IUPAC Name(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(CCCC(F)(F)c3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)CC1
InChIInChI=1S/C24H34F2N2O4S/c1-23(11-12-23)32-22(29)27-13-7-18(8-14-27)4-3-10-24(25,26)21-6-5-20-17-28(33(2,30)31)15-9-19(20)16-21/h5-6,16,18H,3-4,7-15,17H2,1-2H3
InChIKeyFBYGMCJQLXTXOP-UHFFFAOYSA-N
XLogP4.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate (CID 59158872) is (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(CCCC(F)(F)c3ccc4c(c3)CCN(S(C)(=O)=O)C4)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The InChIKey is FBYGMCJQLXTXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N2O4S/c1-23(11-12-23)32-22(29)27-13-7-18(8-14-27)4-3-10-24(25,26)21-6-5-20-17-28(33(2,30)31)15-9-19(20)16-21/h5-6,16,18H,3-4,7-15,17H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate has a molecular weight of 484.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59158872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).