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

C23H26FNO4 — CID 170503670

IUPAC3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
SMILESCc1cc(C2CCOC2)oc(=O)c1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FNO4/c1-15-12-20(18-8-11-28-14-18)29-23(27)21(15)22(26)25-9-6-17(7-10-25)13-16-2-4-19(24)5-3-16/h2-5,12,17-18H,6-11,13-14H2,1H3
InChIKeyRJMXMONXOLIGAC-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.69
Rot. Bonds4

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

3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one (PubChem CID 170503670) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
PubChem CID170503670
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
SMILESCc1cc(C2CCOC2)oc(=O)c1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FNO4/c1-15-12-20(18-8-11-28-14-18)29-23(27)21(15)22(26)25-9-6-17(7-10-25)13-16-2-4-19(24)5-3-16/h2-5,12,17-18H,6-11,13-14H2,1H3
InChIKeyRJMXMONXOLIGAC-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one (CID 170503670) is 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one is Cc1cc(C2CCOC2)oc(=O)c1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The InChIKey is RJMXMONXOLIGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-15-12-20(18-8-11-28-14-18)29-23(27)21(15)22(26)25-9-6-17(7-10-25)13-16-2-4-19(24)5-3-16/h2-5,12,17-18H,6-11,13-14H2,1H3.
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one?
3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one has a molecular weight of 399.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one is sourced from PubChem (CID 170503670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).