3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one

C21H23F2NO3 — CID 170513045

IUPAC3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C21H23F2NO3/c1-15-13-17(10-5-9-16-7-3-2-4-8-16)27-20(26)18(15)19(25)24-12-6-11-21(22,23)14-24/h2-4,7-8,13H,5-6,9-12,14H2,1H3
InChIKeyCHYLWEAEHZNOFY-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.99
Rot. Bonds5

About 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one

3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one (PubChem CID 170513045) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one.

Molecular Properties

Compound Name3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
PubChem CID170513045
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCCC(F)(F)C1
InChIInChI=1S/C21H23F2NO3/c1-15-13-17(10-5-9-16-7-3-2-4-8-16)27-20(26)18(15)19(25)24-12-6-11-21(22,23)14-24/h2-4,7-8,13H,5-6,9-12,14H2,1H3
InChIKeyCHYLWEAEHZNOFY-UHFFFAOYSA-N
XLogP3.99
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The IUPAC name of 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one (CID 170513045) is 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one.
What is the SMILES notation for 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The canonical SMILES for 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCCC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The InChIKey is CHYLWEAEHZNOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-15-13-17(10-5-9-16-7-3-2-4-8-16)27-20(26)18(15)19(25)24-12-6-11-21(22,23)14-24/h2-4,7-8,13H,5-6,9-12,14H2,1H3.
What are the key properties of 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one has a molecular weight of 375.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropiperidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one is sourced from PubChem (CID 170513045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).