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

C23H34F2N2O4S — CID 45274725

IUPACpropan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CCCC(F)(F)c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C23H34F2N2O4S/c1-17(2)31-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(32(3,29)30)14-10-19(20)15-21/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3
InChIKeyRGUZQIMKMHTQOQ-UHFFFAOYSA-N
MW472.60 g/mol
LogP4.52
Rot. Bonds7

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

propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate (PubChem CID 45274725) has the molecular formula C23H34F2N2O4S and a molecular weight of 472.60 g/mol. Its IUPAC name is propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
PubChem CID45274725
Molecular FormulaC23H34F2N2O4S
Molecular Weight472.60 g/mol
Exact Mass472.22
IUPAC Namepropan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CCCC(F)(F)c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C23H34F2N2O4S/c1-17(2)31-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(32(3,29)30)14-10-19(20)15-21/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3
InChIKeyRGUZQIMKMHTQOQ-UHFFFAOYSA-N
XLogP4.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate (CID 45274725) is propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CCCC(F)(F)c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The InChIKey is RGUZQIMKMHTQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N2O4S/c1-17(2)31-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(32(3,29)30)14-10-19(20)15-21/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3.
What are the key properties of propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate has a molecular weight of 472.60 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 45274725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).