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

C20H21F2NO4 — CID 25280511

IUPAC6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](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/t12-/m0/s1
InChIKeyUFLQNQNTEBPQLS-LBPRGKRZSA-N
MW377.39 g/mol
LogP3.04
Rot. Bonds3

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

6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one (PubChem CID 25280511) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
PubChem CID25280511
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](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/t12-/m0/s1
InChIKeyUFLQNQNTEBPQLS-LBPRGKRZSA-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

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

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Related Compounds

6-[(3R)-3-(2-methoxybenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
CID 25376808
3-[1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45243077
(2,5-difluorophenyl)-[1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]methanone
CID 24790323
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 24791060
1-(2,5-difluorophenyl)-2-piperidin-1-ylethane-1,2-dione
CID 82119806
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
1-(4-fluoro-2-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103820449
[(3R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 42402755
3-[(3R)-1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 42148033
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
5-[3-(4-fluorobenzoyl)piperidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 71919840

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one (CID 25280511) is 6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one is CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](C(=O)c3cc(F)ccc3F)C2)O1.
What is the InChIKey of 6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is UFLQNQNTEBPQLS-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of 6-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
6-[(3S)-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-[(3S)-3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 25280511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).