6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one

C23H30FN3O3 — CID 42198864

IUPAC6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)O1
InChIInChI=1S/C23H30FN3O3/c1-23(2)15-18(28)14-21(30-23)22(29)27-9-5-6-17(16-27)25-10-12-26(13-11-25)20-8-4-3-7-19(20)24/h3-4,7-8,14,17H,5-6,9-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyPIXOKULTOGZMPM-KRWDZBQOSA-N
MW415.51 g/mol
LogP2.59
Rot. Bonds3

About 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one

6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one (PubChem CID 42198864) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
PubChem CID42198864
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)O1
InChIInChI=1S/C23H30FN3O3/c1-23(2)15-18(28)14-21(30-23)22(29)27-9-5-6-17(16-27)25-10-12-26(13-11-25)20-8-4-3-7-19(20)24/h3-4,7-8,14,17H,5-6,9-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyPIXOKULTOGZMPM-KRWDZBQOSA-N
XLogP2.59
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 45187407
[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 24817356
2-amino-1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56887015
2-[(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]chromen-4-one
CID 42198354
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 45219211
[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 45170167
3-[1-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 45243077
1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 45208229
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 42532864
(5-methyl-1,2-oxazol-3-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45221624
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42291710
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one (CID 42198864) is 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one is CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)O1.
What is the InChIKey of 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is PIXOKULTOGZMPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-23(2)15-18(28)14-21(30-23)22(29)27-9-5-6-17(16-27)25-10-12-26(13-11-25)20-8-4-3-7-19(20)24/h3-4,7-8,14,17H,5-6,9-13,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one has a molecular weight of 415.51 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 42198864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).