4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one

C18H24F3NO3 — CID 170510141

IUPAC4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H24F3NO3/c1-11(2)6-7-14-9-12(3)15(17(24)25-14)16(23)22-8-4-5-13(10-22)18(19,20)21/h9,11,13H,4-8,10H2,1-3H3
InChIKeyMBILRALCGXOQCY-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.95
Rot. Bonds4

About 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one

4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one (PubChem CID 170510141) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one
PubChem CID170510141
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C18H24F3NO3/c1-11(2)6-7-14-9-12(3)15(17(24)25-14)16(23)22-8-4-5-13(10-22)18(19,20)21/h9,11,13H,4-8,10H2,1-3H3
InChIKeyMBILRALCGXOQCY-UHFFFAOYSA-N
XLogP3.95
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one?
The IUPAC name of 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one (CID 170510141) is 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one.
What is the SMILES notation for 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one?
The canonical SMILES for 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one is Cc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one?
The InChIKey is MBILRALCGXOQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-11(2)6-7-14-9-12(3)15(17(24)25-14)16(23)22-8-4-5-13(10-22)18(19,20)21/h9,11,13H,4-8,10H2,1-3H3.
What are the key properties of 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one?
4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one has a molecular weight of 359.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-methylbutyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]pyran-2-one is sourced from PubChem (CID 170510141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).