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

C23H34F2N2O3S — CID 143733273

IUPACpropan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-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)C3)CC1
InChIInChI=1S/C23H34F2N2O3S/c1-17(2)30-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(31(3)29)14-10-19(20)15-21/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3
InChIKeyPTSFNIGOFWODKH-UHFFFAOYSA-N
MW456.60 g/mol
LogP4.86
Rot. Bonds7

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

propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate (PubChem CID 143733273) has the molecular formula C23H34F2N2O3S and a molecular weight of 456.60 g/mol. Its IUPAC name is propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
PubChem CID143733273
Molecular FormulaC23H34F2N2O3S
Molecular Weight456.60 g/mol
Exact Mass456.23
IUPAC Namepropan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-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)C3)CC1
InChIInChI=1S/C23H34F2N2O3S/c1-17(2)30-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(31(3)29)14-10-19(20)15-21/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3
InChIKeyPTSFNIGOFWODKH-UHFFFAOYSA-N
XLogP4.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate (CID 143733273) is propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-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-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-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)C3)CC1.
What is the InChIKey of propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
The InChIKey is PTSFNIGOFWODKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N2O3S/c1-17(2)30-22(28)26-12-8-18(9-13-26)5-4-11-23(24,25)21-7-6-20-16-27(31(3)29)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-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate?
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate has a molecular weight of 456.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 143733273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).