3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one

C23H26FNO4 — CID 170503215

IUPAC3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one
SMILESCc1cc(C2CCCO2)oc(=O)c1C(=O)N1CCC(Cc2ccccc2F)CC1
InChIInChI=1S/C23H26FNO4/c1-15-13-20(19-7-4-12-28-19)29-23(27)21(15)22(26)25-10-8-16(9-11-25)14-17-5-2-3-6-18(17)24/h2-3,5-6,13,16,19H,4,7-12,14H2,1H3
InChIKeyXDUFXNPPERJJMI-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.03
Rot. Bonds4

About 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one

3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one (PubChem CID 170503215) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one
PubChem CID170503215
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one
SMILESCc1cc(C2CCCO2)oc(=O)c1C(=O)N1CCC(Cc2ccccc2F)CC1
InChIInChI=1S/C23H26FNO4/c1-15-13-20(19-7-4-12-28-19)29-23(27)21(15)22(26)25-10-8-16(9-11-25)14-17-5-2-3-6-18(17)24/h2-3,5-6,13,16,19H,4,7-12,14H2,1H3
InChIKeyXDUFXNPPERJJMI-UHFFFAOYSA-N
XLogP4.03
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-4-methyl-3',4',5',6'-tetrahydro-2'H,6H-2,4'-bipyran-6-one
CID 169417970
4-methyl-2-oxo-6-(tetrahydro-2-furanyl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-2H-pyran-3-carboxamide
CID 169418462
3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-methyl-6-(1-methylbutyl)-2H-pyran-2-one
CID 169421594
1-(4-fluorobenzyl)-4-{[4-methyl-2-oxo-6-(tetrahydro-2-furanyl)-2H-pyran-3-yl]carbonyl}-2-piperazinone
CID 170502829
4-methyl-6-(2-phenylethyl)-3-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}-2H-pyran-2-one
CID 170503476
3-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-4-methyl-6-(tetrahydro-3-furanyl)-2H-pyran-2-one
CID 170503670
6-cyclobutyl-3-{[3-(3,5-difluorobenzyl)-1-pyrrolidinyl]carbonyl}-4-methyl-2H-pyran-2-one
CID 170504173
3-[(3,3-difluoro-1-piperidinyl)carbonyl]-4-methyl-6-(2-phenylethyl)-2H-pyran-2-one
CID 170505486
N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-4-methyl-2-oxo-6-(tetrahydro-2-furanyl)-2H-pyran-3-carboxamide
CID 170505635
4-methyl-6-(3-phenylpropyl)-3-{[4-(trifluoromethyl)-1-piperidinyl]carbonyl}-2H-pyran-2-one
CID 170506788
3-[(6,6-difluoro-3-azabicyclo[3.1.0]hex-3-yl)carbonyl]-4-methyl-6-(3-phenylpropyl)-2H-pyran-2-one
CID 170506947
5-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-4-methyl-3',4',5',6'-tetrahydro-2'H,6H-2,4'-bipyran-6-one
CID 170507115

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one?
The IUPAC name of 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one (CID 170503215) is 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one is Cc1cc(C2CCCO2)oc(=O)c1C(=O)N1CCC(Cc2ccccc2F)CC1.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one?
The InChIKey is XDUFXNPPERJJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-15-13-20(19-7-4-12-28-19)29-23(27)21(15)22(26)25-10-8-16(9-11-25)14-17-5-2-3-6-18(17)24/h2-3,5-6,13,16,19H,4,7-12,14H2,1H3.
What are the key properties of 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one?
3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one has a molecular weight of 399.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one is sourced from PubChem (CID 170503215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).