4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide

C21H39FN2O6S — CID 11294272

IUPAC4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCCOCCF)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C21H39FN2O6S/c1-12(2)15(19-17(26)16(25)18(27)21(30-19)31-3)24-20(28)14-11-13(6-8-23-14)5-4-9-29-10-7-22/h12-19,21,23,25-27H,4-11H2,1-3H3,(H,24,28)
InChIKeyRSOZTWYIEHVRNE-UHFFFAOYSA-N
MW466.62 g/mol
LogP0.43
Rot. Bonds11

About 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide

4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide (PubChem CID 11294272) has the molecular formula C21H39FN2O6S and a molecular weight of 466.62 g/mol. Its IUPAC name is 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
PubChem CID11294272
Molecular FormulaC21H39FN2O6S
Molecular Weight466.62 g/mol
Exact Mass466.25
IUPAC Name4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCCOCCF)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C21H39FN2O6S/c1-12(2)15(19-17(26)16(25)18(27)21(30-19)31-3)24-20(28)14-11-13(6-8-23-14)5-4-9-29-10-7-22/h12-19,21,23,25-27H,4-11H2,1-3H3,(H,24,28)
InChIKeyRSOZTWYIEHVRNE-UHFFFAOYSA-N
XLogP0.43
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The IUPAC name of 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide (CID 11294272) is 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide.
What is the SMILES notation for 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The canonical SMILES for 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(CCCOCCF)CCN2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
The InChIKey is RSOZTWYIEHVRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN2O6S/c1-12(2)15(19-17(26)16(25)18(27)21(30-19)31-3)24-20(28)14-11-13(6-8-23-14)5-4-9-29-10-7-22/h12-19,21,23,25-27H,4-11H2,1-3H3,(H,24,28).
What are the key properties of 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide?
4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide has a molecular weight of 466.62 g/mol, XLogP of 0.43, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide is sourced from PubChem (CID 11294272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).