3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one

C23H29FN2O3 — CID 169421594

IUPAC3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c(=O)o1
InChIInChI=1S/C23H29FN2O3/c1-4-6-16(2)20-13-17(3)21(23(28)29-20)22(27)26-11-9-25(10-12-26)15-18-7-5-8-19(24)14-18/h5,7-8,13-14,16H,4,6,9-12,15H2,1-3H3
InChIKeyKDYIAXGDPLGPMD-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.95
Rot. Bonds6

About 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one

3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one (PubChem CID 169421594) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one
PubChem CID169421594
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c(=O)o1
InChIInChI=1S/C23H29FN2O3/c1-4-6-16(2)20-13-17(3)21(23(28)29-20)22(27)26-11-9-25(10-12-26)15-18-7-5-8-19(24)14-18/h5,7-8,13-14,16H,4,6,9-12,15H2,1-3H3
InChIKeyKDYIAXGDPLGPMD-UHFFFAOYSA-N
XLogP3.95
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Benzylpiperazine-1-carbonyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 20861480
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CID 59847820
Ethyl 1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 67067576
Ethyl 1-[(4-fluorophenyl)methyl]-4-methoxy-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 69321529
Methyl 6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxopyridine-3-carboxylate
CID 143720842
5-[9-[(4-Fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-4,6-dimethylpyran-2-one
CID 45224502
3-[4-[Bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one
CID 51129604
3-[4-[2-(4-Fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one
CID 51129726
Ethyl 6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxopyridine-3-carboxylate
CID 101448107
Methyl 3-(4-fluorobenzyl)-9-[(1-methyl-3-piperidinyl)methoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118755521
N-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-6-pentan-2-ylpyran-3-carboxamide
CID 169411139
N-[(2,3-difluorophenyl)methyl]-4-methyl-2-oxo-6-pentan-2-ylpyran-3-carboxamide
CID 169417361

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one?
The IUPAC name of 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one (CID 169421594) is 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one is CCCC(C)c1cc(C)c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c(=O)o1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one?
The InChIKey is KDYIAXGDPLGPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-4-6-16(2)20-13-17(3)21(23(28)29-20)22(27)26-11-9-25(10-12-26)15-18-7-5-8-19(24)14-18/h5,7-8,13-14,16H,4,6,9-12,15H2,1-3H3.
What are the key properties of 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one?
3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one has a molecular weight of 400.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-methyl-6-pentan-2-ylpyran-2-one is sourced from PubChem (CID 169421594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).