6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one

C20H21F2NO4 — CID 45199921

IUPAC6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)O1
InChIInChI=1S/C20H21F2NO4/c1-20(2)10-14(24)9-17(27-20)19(26)23-7-3-4-12(11-23)18(25)15-8-13(21)5-6-16(15)22/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
InChIKeyUFLQNQNTEBPQLS-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.04
Rot. Bonds3

About 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one

6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one (PubChem CID 45199921) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
PubChem CID45199921
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)O1
InChIInChI=1S/C20H21F2NO4/c1-20(2)10-14(24)9-17(27-20)19(26)23-7-3-4-12(11-23)18(25)15-8-13(21)5-6-16(15)22/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
InChIKeyUFLQNQNTEBPQLS-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one (CID 45199921) is 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one is CC1(C)CC(=O)C=C(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)O1.
What is the InChIKey of 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is UFLQNQNTEBPQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-20(2)10-14(24)9-17(27-20)19(26)23-7-3-4-12(11-23)18(25)15-8-13(21)5-6-16(15)22/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3.
What are the key properties of 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one has a molecular weight of 377.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 45199921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).